6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane

C28H35N7O2S — CID 144624924

About 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane

6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane (PubChem CID 144624924) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane
• PubChem CID: 144624924
• Molecular Formula: C28H35N7O2S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.26
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane
• SMILES: CC.CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)N[C@H]1CC[C@H](C(=O)NC2(C#N)CC2)C1
• InChI: InChI=1S/C26H29N7O2S.C2H6/c1-15(2)30-21-11-23(31-18-5-6-20-22(10-18)36-14-29-20)28-12-19(21)25(35)32-17-4-3-16(9-17)24(34)33-26(13-27)7-8-26;1-2/h5-6,10-12,14-17H,3-4,7-9H2,1-2H3,(H,32,35)(H,33,34)(H2,28,30,31);1-2H3/t16-,17-;/m0./s1
• InChIKey: LWMLEZKQVVWDAO-QJHJCNPRSA-N
• XLogP: 5.35
• TPSA: 131.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	5.35
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-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane (CID 144624924) is 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane is CC.CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)N[C@H]1CC[C@H](C(=O)NC2(C#N)CC2)C1.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane?

The InChIKey is LWMLEZKQVVWDAO-QJHJCNPRSA-N. The full InChI is InChI=1S/C26H29N7O2S.C2H6/c1-15(2)30-21-11-23(31-18-5-6-20-22(10-18)36-14-29-20)28-12-19(21)25(35)32-17-4-3-16(9-17)24(34)33-26(13-27)7-8-26;1-2/h5-6,10-12,14-17H,3-4,7-9H2,1-2H3,(H,32,35)(H,33,34)(H2,28,30,31);1-2H3/t16-,17-;/m0./s1.

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane?

6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane has a molecular weight of 533.70 g/mol, XLogP of 5.35, 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-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane is sourced from PubChem (CID 144624924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).