6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C28H33N7O2S — CID 123812090

About 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 123812090) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 123812090
• Molecular Formula: C28H33N7O2S
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.24
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NC1CCC(NC(=O)C2=CCCN=C2)CC1
• InChI: InChI=1S/C28H33N7O2S/c1-17(2)32-24-13-26(33-21-9-10-23-25(12-21)38-16-31-23)30-15-22(24)28(37)35-20-7-5-19(6-8-20)34-27(36)18-4-3-11-29-14-18/h4,9-10,12-17,19-20H,3,5-8,11H2,1-2H3,(H,34,36)(H,35,37)(H2,30,32,33)
• InChIKey: QSGYMXNLIXRFFB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 120.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 123812090) is 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NC1CCC(NC(=O)C2=CCCN=C2)CC1.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is QSGYMXNLIXRFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-17(2)32-24-13-26(33-21-9-10-23-25(12-21)38-16-31-23)30-15-22(24)28(37)35-20-7-5-19(6-8-20)34-27(36)18-4-3-11-29-14-18/h4,9-10,12-17,19-20H,3,5-8,11H2,1-2H3,(H,34,36)(H,35,37)(H2,30,32,33).

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123812090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).