ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5908401

Chemical ID:

5908401

Name [?]:

N-[(4-phenylthiazol-2-yl)carbamoylmethyl]-N-propyl-butanamide

SMILES [?]:

CCCC(=O)N(CCC)CC(=O)Nc1nc(cs1)c2ccccc2

InChi [?]:

InChI=1/C18H23N3O2S/c1-3-8-17(23)21(11-4-2)12-16(22)20-18-19-15(13-24-18)14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,9,2,8,22,21,23,3,20,24,7,10,17,19,16,11,4,14,15,13,6,12,5,18/E:(6,7)(9,10)/rA:24nCCCCONCCCCCONCNCCSCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s6;s10;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₃O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8293
Area:	585.275
Solvation:	-3.80253
Coulombic:	-43.3442

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	345.46
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.03
LogP (Chemaxon):	3.72

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value