N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide

C21H19N5O4S2 — CID 153333150

IUPACN-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide
SMILESCN(CCC(=O)Nc1nc(-c2ccc(C#N)cc2)cs1)S(=O)(=O)NC(=O)c1ccccc1
InChIInChI=1S/C21H19N5O4S2/c1-26(32(29,30)25-20(28)17-5-3-2-4-6-17)12-11-19(27)24-21-23-18(14-31-21)16-9-7-15(13-22)8-10-16/h2-10,14H,11-12H2,1H3,(H,25,28)(H,23,24,27)
InChIKeyDKGJTQUBQBQALM-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.62
Rot. Bonds8

About N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide

N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide (PubChem CID 153333150) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide
PubChem CID153333150
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC NameN-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide
SMILESCN(CCC(=O)Nc1nc(-c2ccc(C#N)cc2)cs1)S(=O)(=O)NC(=O)c1ccccc1
InChIInChI=1S/C21H19N5O4S2/c1-26(32(29,30)25-20(28)17-5-3-2-4-6-17)12-11-19(27)24-21-23-18(14-31-21)16-9-7-15(13-22)8-10-16/h2-10,14H,11-12H2,1H3,(H,25,28)(H,23,24,27)
InChIKeyDKGJTQUBQBQALM-UHFFFAOYSA-N
XLogP2.62
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyano-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 146190059
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide
CID 18585565
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 721661
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 38904419
4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]benzamide
CID 4138980
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-cyanophenyl)propanamide
CID 41486929
3-cyano-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 7948158
N-[3-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 43000018
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8718906
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-oxo-4-phenylbutanamide
CID 52893209
4-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzonitrile
CID 71540248

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide?
The IUPAC name of N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide (CID 153333150) is N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide.
What is the SMILES notation for N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide?
The canonical SMILES for N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide is CN(CCC(=O)Nc1nc(-c2ccc(C#N)cc2)cs1)S(=O)(=O)NC(=O)c1ccccc1.
What is the InChIKey of N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide?
The InChIKey is DKGJTQUBQBQALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c1-26(32(29,30)25-20(28)17-5-3-2-4-6-17)12-11-19(27)24-21-23-18(14-31-21)16-9-7-15(13-22)8-10-16/h2-10,14H,11-12H2,1H3,(H,25,28)(H,23,24,27).
What are the key properties of N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide?
N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide has a molecular weight of 469.55 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide is sourced from PubChem (CID 153333150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).