1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

C45H51IN8O4S2 — CID 157228519

IUPAC1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S.C22H25IN4OS/c1-16-12-20(21(28)24-18-8-6-17(7-9-18)22(29)30)27(13-16)14-19-15-31-23(25-19)26-10-4-2-3-5-11-26;1-16-12-20(21(28)24-18-8-6-17(23)7-9-18)27(13-16)14-19-15-29-22(25-19)26-10-4-2-3-5-11-26/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,24,28)(H,29,30);6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,24,28)
InChIKeyATVJDKJCXJWQRT-UHFFFAOYSA-N
MW958.99 g/mol
LogP10.17
Rot. Bonds11

About 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 157228519) has the molecular formula C45H51IN8O4S2 and a molecular weight of 958.99 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
PubChem CID157228519
Molecular FormulaC45H51IN8O4S2
Molecular Weight958.99 g/mol
Exact Mass958.25
IUPAC Name1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S.C22H25IN4OS/c1-16-12-20(21(28)24-18-8-6-17(7-9-18)22(29)30)27(13-16)14-19-15-31-23(25-19)26-10-4-2-3-5-11-26;1-16-12-20(21(28)24-18-8-6-17(23)7-9-18)27(13-16)14-19-15-29-22(25-19)26-10-4-2-3-5-11-26/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,24,28)(H,29,30);6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,24,28)
InChIKeyATVJDKJCXJWQRT-UHFFFAOYSA-N
XLogP10.17
TPSA137.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.99
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

Preparation of 4''-(4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamido)-[1,1''-biphenyl]-4-carboxylic Acid
CID 146501172
Preparation of Ethyl (3-methylpiperidine-1-carbonothioyl)carbamate
CID 142463505
4-[[4-Ethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463534
Preparation of N-(4-iodo-3-methylphenyl)-4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamide
CID 142463567
4-[[4-Phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463591
4-[[4-Methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463642
Preparation of 2-(azepan-1-yl)-4-(chloromethyl)thiazole
CID 142463649
Preparation of N-(2-fluoro-4-iodophenyl)-4-methyl-1H-pyrrole-2-carboxamide
CID 146501162
Preparation of Ethyl 2-(2-methylpiperidin-1-yl)thiazole-4-carboxylate
CID 146501163
Preparation of N-(3-fluoro-4-iodophenyl)-4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamide
CID 146501171
Preparation of 4-(4-(chloromethyl)thiazol-2-yl)morpholine
CID 142463492
4-[[1-[[2-(3-Fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
CID 142463508

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (CID 157228519) is 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCCC3)n2)c1.
What is the InChIKey of 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is ATVJDKJCXJWQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S.C22H25IN4OS/c1-16-12-20(21(28)24-18-8-6-17(7-9-18)22(29)30)27(13-16)14-19-15-31-23(25-19)26-10-4-2-3-5-11-26;1-16-12-20(21(28)24-18-8-6-17(23)7-9-18)27(13-16)14-19-15-29-22(25-19)26-10-4-2-3-5-11-26/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,24,28)(H,29,30);6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,24,28).
What are the key properties of 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 958.99 g/mol, XLogP of 10.17, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 157228519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).