1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one

C20H22N6OS — CID 171512409

About 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one

1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (PubChem CID 171512409) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
• PubChem CID: 171512409
• Molecular Formula: C20H22N6OS
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.16
• IUPAC Name: 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
• SMILES: O=c1ccccn1-c1ccc(N[C@H]2CC[C@H](Nc3nsc(C4CC4)n3)C2)nc1
• InChI: InChI=1S/C20H22N6OS/c27-18-3-1-2-10-26(18)16-8-9-17(21-12-16)22-14-6-7-15(11-14)23-20-24-19(28-25-20)13-4-5-13/h1-3,8-10,12-15H,4-7,11H2,(H,21,22)(H,23,25)/t14-,15-/m0/s1
• InChIKey: OCVOMVWMTUSYDV-GJZGRUSLSA-N
• XLogP: 3.41
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?

The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (CID 171512409) is 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.

What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?

The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is O=c1ccccn1-c1ccc(N[C@H]2CC[C@H](Nc3nsc(C4CC4)n3)C2)nc1.

What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?

The InChIKey is OCVOMVWMTUSYDV-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H22N6OS/c27-18-3-1-2-10-26(18)16-8-9-17(21-12-16)22-14-6-7-15(11-14)23-20-24-19(28-25-20)13-4-5-13/h1-3,8-10,12-15H,4-7,11H2,(H,21,22)(H,23,25)/t14-,15-/m0/s1.

What are the key properties of 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?

1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one has a molecular weight of 394.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 171512409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).