1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

C20H18N4OS2 — CID 4598977

IUPAC1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCc1nc(-c2nc(-c3cc(C(N)=O)c(C)n3Cc3ccccc3)cs2)cs1
InChIInChI=1S/C20H18N4OS2/c1-12-15(19(21)25)8-18(24(12)9-14-6-4-3-5-7-14)16-10-27-20(23-16)17-11-26-13(2)22-17/h3-8,10-11H,9H2,1-2H3,(H2,21,25)
InChIKeyROGWHBLYALBNBO-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.50
Rot. Bonds5

About 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 4598977) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
PubChem CID4598977
Molecular FormulaC20H18N4OS2
Molecular Weight394.53 g/mol
Exact Mass394.09
IUPAC Name1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCc1nc(-c2nc(-c3cc(C(N)=O)c(C)n3Cc3ccccc3)cs2)cs1
InChIInChI=1S/C20H18N4OS2/c1-12-15(19(21)25)8-18(24(12)9-14-6-4-3-5-7-14)16-10-27-20(23-16)17-11-26-13(2)22-17/h3-8,10-11H,9H2,1-2H3,(H2,21,25)
InChIKeyROGWHBLYALBNBO-UHFFFAOYSA-N
XLogP4.50
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3847884
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848733
1-[(2,6-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848725
1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3844613
1-[(4-chlorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3858700
2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4598975
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081995
ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3274931
5-[2-(ethylamino)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 134082220
1-(cyclohexylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081994
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081993
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3859548

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 4598977) is 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is Cc1nc(-c2nc(-c3cc(C(N)=O)c(C)n3Cc3ccccc3)cs2)cs1.
What is the InChIKey of 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is ROGWHBLYALBNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-12-15(19(21)25)8-18(24(12)9-14-6-4-3-5-7-14)16-10-27-20(23-16)17-11-26-13(2)22-17/h3-8,10-11H,9H2,1-2H3,(H2,21,25).
What are the key properties of 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 394.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 4598977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).