4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

C24H31ClN8OS — CID 58503920

About 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 58503920) has the molecular formula C24H31ClN8OS and a molecular weight of 515.09 g/mol. Its IUPAC name is 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 58503920
• Molecular Formula: C24H31ClN8OS
• Molecular Weight: 515.09 g/mol
• Exact Mass: 514.20
• IUPAC Name: 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: NCCCNc1nc(C(=O)NCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)cc(N)c1Cl
• InChI: InChI=1S/C24H31ClN8OS/c25-21-18(27)12-20(32-22(21)29-9-3-7-26)23(34)30-13-16-5-10-33(11-6-16)15-17-14-31-24(35-17)19-4-1-2-8-28-19/h1-2,4,8,12,14,16H,3,5-7,9-11,13,15,26H2,(H,30,34)(H3,27,29,32)
• InChIKey: WISWNQZRUQGVGI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 135.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.09
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 58503920) is 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is NCCCNc1nc(C(=O)NCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)cc(N)c1Cl.

What is the InChIKey of 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The InChIKey is WISWNQZRUQGVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8OS/c25-21-18(27)12-20(32-22(21)29-9-3-7-26)23(34)30-13-16-5-10-33(11-6-16)15-17-14-31-24(35-17)19-4-1-2-8-28-19/h1-2,4,8,12,14,16H,3,5-7,9-11,13,15,26H2,(H,30,34)(H3,27,29,32).

What are the key properties of 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 515.09 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(3-aminopropylamino)-5-chloro-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 58503920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).