5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide

C26H31N7O2S — CID 141479519

About 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide

5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 141479519) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide
• PubChem CID: 141479519
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(-c2cnc(Nc3ccc4nsnc4c3)cc2NC(C)C)cc1C(=O)NC1CCC(O)CC1
• InChI: InChI=1S/C26H31N7O2S/c1-14(2)28-23-12-25(30-17-6-9-21-24(10-17)33-36-32-21)27-13-20(23)22-11-19(15(3)29-22)26(35)31-16-4-7-18(34)8-5-16/h6,9-14,16,18,29,34H,4-5,7-8H2,1-3H3,(H,31,35)(H2,27,28,30)
• InChIKey: LHQKIVLTDPEWKX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 127.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide (CID 141479519) is 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(-c2cnc(Nc3ccc4nsnc4c3)cc2NC(C)C)cc1C(=O)NC1CCC(O)CC1.

What is the InChIKey of 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide?

The InChIKey is LHQKIVLTDPEWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-14(2)28-23-12-25(30-17-6-9-21-24(10-17)33-36-32-21)27-13-20(23)22-11-19(15(3)29-22)26(35)31-16-4-7-18(34)8-5-16/h6,9-14,16,18,29,34H,4-5,7-8H2,1-3H3,(H,31,35)(H2,27,28,30).

What are the key properties of 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide?

5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 505.65 g/mol, XLogP of 4.99, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 141479519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).