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Chemical ID: 5892112

c1cc(sc1)C(=O)Nc2ccc(c(c2)C(=O)NCC3CCCO3)N4CCCCC4

Chemical ID:

5892112

Name [?]:

N-[4-(1-piperidyl)-3-(tetrahydrofuran-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide

SMILES [?]:

c1cc(sc1)C(=O)Nc2ccc(c(c2)C(=O)NCC3CCCO3)N4CCCCC4

InChi [?]:

InChI=1/C22H27N3O3S/c26-21(23-15-17-6-4-12-28-17)18-14-16(24-22(27)20-7-5-13-29-20)8-9-19(18)25-10-2-1-3-11-25/h5,7-9,13-14,17H,1-4,6,10-12,15H2,(H,23,26)(H,24,27)

InChi Info:

AuxInfo=1/1/N:27,26,28,21,1,20,2,10,11,25,29,22,5,14,18,9,19,13,12,3,15,6,17,8,24,16,7,23,4/E:(2,3)(10,11)/rA:29cCCCSCCONCCCCCCCONCCCCCONCCCCC/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;s20;s21;s19s22;s12;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇N₃O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3389
Area:	646.744
Solvation:	-4.82973
Coulombic:	-57.0868

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	413.534
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.85
LogP (Chemaxon):	2.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value