1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal

C27H34ClN7OS2 — CID 177049685

About 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal

1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal (PubChem CID 177049685) has the molecular formula C27H34ClN7OS2 and a molecular weight of 572.20 g/mol. Its IUPAC name is 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal.

Molecular Properties

• Compound Name: 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal
• PubChem CID: 177049685
• Molecular Formula: C27H34ClN7OS2
• Molecular Weight: 572.20 g/mol
• Exact Mass: 571.20
• IUPAC Name: 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal
• SMILES: CC(C)C=O.CN1CCC(c2cc(SNC3(C)CC3)cn3c(-c4nnc(C5(C#N)CC5)s4)nc(Cl)c23)CC1
• InChI: InChI=1S/C23H26ClN7S2.C4H8O/c1-22(5-6-22)29-33-15-11-16(14-3-9-30(2)10-4-14)17-18(24)26-19(31(17)12-15)20-27-28-21(32-20)23(13-25)7-8-23;1-4(2)3-5/h11-12,14,29H,3-10H2,1-2H3;3-4H,1-2H3
• InChIKey: XRZCVBHKWJFHNG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 99.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.20
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal?

The IUPAC name of 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal (CID 177049685) is 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal.

What is the SMILES notation for 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal?

The canonical SMILES for 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal is CC(C)C=O.CN1CCC(c2cc(SNC3(C)CC3)cn3c(-c4nnc(C5(C#N)CC5)s4)nc(Cl)c23)CC1.

What is the InChIKey of 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal?

The InChIKey is XRZCVBHKWJFHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7S2.C4H8O/c1-22(5-6-22)29-33-15-11-16(14-3-9-30(2)10-4-14)17-18(24)26-19(31(17)12-15)20-27-28-21(32-20)23(13-25)7-8-23;1-4(2)3-5/h11-12,14,29H,3-10H2,1-2H3;3-4H,1-2H3.

What are the key properties of 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal?

1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal has a molecular weight of 572.20 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-chloro-6-[(1-methylcyclopropyl)amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile;2-methylpropanal is sourced from PubChem (CID 177049685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).