N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide

C17H16IN3OS — CID 27009458

IUPACN-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
SMILESCc1nc(-c2cc(C(=O)Nc3ccc(C)c(I)c3)n(C)c2)cs1
InChIInChI=1S/C17H16IN3OS/c1-10-4-5-13(7-14(10)18)20-17(22)16-6-12(8-21(16)3)15-9-23-11(2)19-15/h4-9H,1-3H3,(H,20,22)
InChIKeyAOZBQZOLPYNVAI-UHFFFAOYSA-N
MW437.31 g/mol
LogP4.62
Rot. Bonds3

About N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide

N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide (PubChem CID 27009458) has the molecular formula C17H16IN3OS and a molecular weight of 437.31 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
PubChem CID27009458
Molecular FormulaC17H16IN3OS
Molecular Weight437.31 g/mol
Exact Mass437.01
IUPAC NameN-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
SMILESCc1nc(-c2cc(C(=O)Nc3ccc(C)c(I)c3)n(C)c2)cs1
InChIInChI=1S/C17H16IN3OS/c1-10-4-5-13(7-14(10)18)20-17(22)16-6-12(8-21(16)3)15-9-23-11(2)19-15/h4-9H,1-3H3,(H,20,22)
InChIKeyAOZBQZOLPYNVAI-UHFFFAOYSA-N
XLogP4.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-(3-methylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 27007771
4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 60698312
3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid
CID 43169959
N-(3-amino-2-hydroxy-3-oxopropyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 106166200
N-(1-hydroxy-3-methylbutan-2-yl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 79249351
1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 71251029
4-iodo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167049
2-methyl-4-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]benzamide
CID 167960554
(1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate
CID 42923613
4-acetamido-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167057
5-chloro-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619296
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 24532559

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide (CID 27009458) is N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide is Cc1nc(-c2cc(C(=O)Nc3ccc(C)c(I)c3)n(C)c2)cs1.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide?
The InChIKey is AOZBQZOLPYNVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3OS/c1-10-4-5-13(7-14(10)18)20-17(22)16-6-12(8-21(16)3)15-9-23-11(2)19-15/h4-9H,1-3H3,(H,20,22).
What are the key properties of N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide?
N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide has a molecular weight of 437.31 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 27009458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).