6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane

C28H40N6O2S — CID 144624892

About 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane

6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane (PubChem CID 144624892) has the molecular formula C28H40N6O2S and a molecular weight of 524.74 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane
• PubChem CID: 144624892
• Molecular Formula: C28H40N6O2S
• Molecular Weight: 524.74 g/mol
• Exact Mass: 524.29
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane
• SMILES: CC.CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC[C@@H](C)NC(=O)C1CCCC1
• InChI: InChI=1S/C26H34N6O2S.C2H6/c1-16(2)30-22-13-24(32-19-8-9-21-23(12-19)35-15-29-21)28-14-20(22)26(34)27-11-10-17(3)31-25(33)18-6-4-5-7-18;1-2/h8-9,12-18H,4-7,10-11H2,1-3H3,(H,27,34)(H,31,33)(H2,28,30,32);1-2H3/t17-;/m1./s1
• InChIKey: AAAAZMUFWCWJSR-UNTBIKODSA-N
• XLogP: 6.10
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane (CID 144624892) is 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane is CC.CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC[C@@H](C)NC(=O)C1CCCC1.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane?

The InChIKey is AAAAZMUFWCWJSR-UNTBIKODSA-N. The full InChI is InChI=1S/C26H34N6O2S.C2H6/c1-16(2)30-22-13-24(32-19-8-9-21-23(12-19)35-15-29-21)28-14-20(22)26(34)27-11-10-17(3)31-25(33)18-6-4-5-7-18;1-2/h8-9,12-18H,4-7,10-11H2,1-3H3,(H,27,34)(H,31,33)(H2,28,30,32);1-2H3/t17-;/m1./s1.

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane?

6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane has a molecular weight of 524.74 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane is sourced from PubChem (CID 144624892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).