4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C20H20ClN5O3S2 — CID 55549260

IUPAC4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1
InChIInChI=1S/C20H20ClN5O3S2/c1-30-7-6-14(24-18(28)12-4-2-3-5-13(12)21)19(29)26-20-25-16(10-31-20)11-8-15(17(22)27)23-9-11/h2-5,8-10,14,23H,6-7H2,1H3,(H2,22,27)(H,24,28)(H,25,26,29)
InChIKeyHELMHYKDAHPSOQ-UHFFFAOYSA-N
MW478.00 g/mol
LogP3.38
Rot. Bonds9

About 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55549260) has the molecular formula C20H20ClN5O3S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID55549260
Molecular FormulaC20H20ClN5O3S2
Molecular Weight478.00 g/mol
Exact Mass477.07
IUPAC Name4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1
InChIInChI=1S/C20H20ClN5O3S2/c1-30-7-6-14(24-18(28)12-4-2-3-5-13(12)21)19(29)26-20-25-16(10-31-20)11-8-15(17(22)27)23-9-11/h2-5,8-10,14,23H,6-7H2,1H3,(H2,22,27)(H,24,28)(H,25,26,29)
InChIKeyHELMHYKDAHPSOQ-UHFFFAOYSA-N
XLogP3.38
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 24568857
4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55548717
2-chloro-N-[(2R)-4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2463723
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55548338
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
CID 167985672
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
4-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47152417
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55549260) is 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1.
What is the InChIKey of 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is HELMHYKDAHPSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S2/c1-30-7-6-14(24-18(28)12-4-2-3-5-13(12)21)19(29)26-20-25-16(10-31-20)11-8-15(17(22)27)23-9-11/h2-5,8-10,14,23H,6-7H2,1H3,(H2,22,27)(H,24,28)(H,25,26,29).
What are the key properties of 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 478.00 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55549260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).