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Chemical ID: 5926816

CCCN(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Cl)C(=O)c3ccccc3F

Chemical ID:

5926816

Name [?]:

N-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-2-fluoro-N-propyl-benzamide

SMILES [?]:

CCCN(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Cl)C(=O)c3ccccc3F

InChi [?]:

InChI=1/C21H20ClFN4O2S/c1-2-12-27(20(29)16-5-3-4-6-17(16)23)13-11-18(28)24-21-26-25-19(30-21)14-7-9-15(22)10-8-14/h3-10H,2,11-13H2,1H3,(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,26,27,25,28,16,20,17,19,6,3,5,15,18,24,29,7,13,22,10,21,30,9,12,11,4,8,23,14/E:(7,8)(9,10)/rA:30nCCCNCCCONCNNCSCCCCCCClCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s18;s4;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀ClFN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2169
Area:	683.031
Solvation:	-4.85893
Coulombic:	-47.0956

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	446.926
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.22
LogP (Chemaxon):	4.14

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value