N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide

C30H39N7O5S2 — CID 118874188

About N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide

N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 118874188) has the molecular formula C30H39N7O5S2 and a molecular weight of 641.82 g/mol. Its IUPAC name is N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 118874188
• Molecular Formula: C30H39N7O5S2
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.25
• IUPAC Name: N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide
• SMILES: [H]/N=C/c1c(N)cc(-c2cnc(OC)c(NS(=O)(=O)C3CCCCC3)c2)cc1NC(=O)c1csc(CN2CC(C)OC(C)C2)n1
• InChI: InChI=1S/C30H39N7O5S2/c1-18-14-37(15-19(2)42-18)16-28-34-27(17-43-28)29(38)35-25-10-20(9-24(32)23(25)12-31)21-11-26(30(41-3)33-13-21)36-44(39,40)22-7-5-4-6-8-22/h9-13,17-19,22,31,36H,4-8,14-16,32H2,1-3H3,(H,35,38)/b31-12+
• InChIKey: IFIVINCMCZBCCF-KLPHOBTLSA-N
• XLogP: 4.73
• TPSA: 172.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide (CID 118874188) is N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide is [H]/N=C/c1c(N)cc(-c2cnc(OC)c(NS(=O)(=O)C3CCCCC3)c2)cc1NC(=O)c1csc(CN2CC(C)OC(C)C2)n1.

What is the InChIKey of N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is IFIVINCMCZBCCF-KLPHOBTLSA-N. The full InChI is InChI=1S/C30H39N7O5S2/c1-18-14-37(15-19(2)42-18)16-28-34-27(17-43-28)29(38)35-25-10-20(9-24(32)23(25)12-31)21-11-26(30(41-3)33-13-21)36-44(39,40)22-7-5-4-6-8-22/h9-13,17-19,22,31,36H,4-8,14-16,32H2,1-3H3,(H,35,38)/b31-12+.

What are the key properties of N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide?

N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 641.82 g/mol, XLogP of 4.73, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118874188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).