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

C21H23N5O3S2 — CID 55548717

IUPAC4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1
InChIInChI=1S/C21H23N5O3S2/c1-12-4-3-5-13(8-12)19(28)24-15(6-7-30-2)20(29)26-21-25-17(11-31-21)14-9-16(18(22)27)23-10-14/h3-5,8-11,15,23H,6-7H2,1-2H3,(H2,22,27)(H,24,28)(H,25,26,29)
InChIKeyLALWKQGNRTVIJC-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.04
Rot. Bonds9

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

4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55548717) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID55548717
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1
InChIInChI=1S/C21H23N5O3S2/c1-12-4-3-5-13(8-12)19(28)24-15(6-7-30-2)20(29)26-21-25-17(11-31-21)14-9-16(18(22)27)23-10-14/h3-5,8-11,15,23H,6-7H2,1-2H3,(H2,22,27)(H,24,28)(H,25,26,29)
InChIKeyLALWKQGNRTVIJC-UHFFFAOYSA-N
XLogP3.04
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[2-[(3-methylbenzoyl)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

4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55549260
N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl] carbamate
CID 175098528
3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139386638
4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139370757
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371580
4-[2-[(3-iodobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30710642
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
4-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47152417

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55548717) is 4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1.
What is the InChIKey of 4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is LALWKQGNRTVIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-12-4-3-5-13(8-12)19(28)24-15(6-7-30-2)20(29)26-21-25-17(11-31-21)14-9-16(18(22)27)23-10-14/h3-5,8-11,15,23H,6-7H2,1-2H3,(H2,22,27)(H,24,28)(H,25,26,29).
What are the key properties of 4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55548717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).