N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide

C46H38N13O3S3+ — CID 154695296

About N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide

N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide (PubChem CID 154695296) has the molecular formula C46H38N13O3S3+ and a molecular weight of 917.10 g/mol. Its IUPAC name is N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide
• PubChem CID: 154695296
• Molecular Formula: C46H38N13O3S3+
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.24
• IUPAC Name: N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide
• SMILES: CCN(C(=O)c1cccn1Cc1ccncc1-c1csc(N(C)C(=O)c2cccn2Cc2ccncc2)n1)c1nc(-[n+]2ccc(Cn3cccc3C(=O)Nc3ncc(C#N)s3)cc2)cs1
• InChI: InChI=1S/C46H37N13O3S3/c1-3-59(46-52-40(30-64-46)55-21-13-32(14-22-55)27-56-18-4-7-37(56)41(60)53-44-50-24-34(23-47)65-44)43(62)39-9-6-20-58(39)28-33-12-17-49-25-35(33)36-29-63-45(51-36)54(2)42(61)38-8-5-19-57(38)26-31-10-15-48-16-11-31/h4-22,24-25,29-30H,3,26-28H2,1-2H3/p+1
• InChIKey: AOKSSVFMKAGCJZ-UHFFFAOYSA-O
• XLogP: 7.41
• TPSA: 176.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.10
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide?

The IUPAC name of N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide (CID 154695296) is N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide?

The canonical SMILES for N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide is CCN(C(=O)c1cccn1Cc1ccncc1-c1csc(N(C)C(=O)c2cccn2Cc2ccncc2)n1)c1nc(-[n+]2ccc(Cn3cccc3C(=O)Nc3ncc(C#N)s3)cc2)cs1.

What is the InChIKey of N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide?

The InChIKey is AOKSSVFMKAGCJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H37N13O3S3/c1-3-59(46-52-40(30-64-46)55-21-13-32(14-22-55)27-56-18-4-7-37(56)41(60)53-44-50-24-34(23-47)65-44)43(62)39-9-6-20-58(39)28-33-12-17-49-25-35(33)36-29-63-45(51-36)54(2)42(61)38-8-5-19-57(38)26-31-10-15-48-16-11-31/h4-22,24-25,29-30H,3,26-28H2,1-2H3/p+1.

What are the key properties of N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide?

N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide has a molecular weight of 917.10 g/mol, XLogP of 7.41, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-1,3-thiazol-2-yl)-1-[[1-[2-[ethyl-[1-[[3-[2-[methyl-[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]-4-pyridinyl]methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyridin-1-ium-4-yl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 154695296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).