1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile

C21H23ClN8OS2 — CID 177049414

About 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile

1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile (PubChem CID 177049414) has the molecular formula C21H23ClN8OS2 and a molecular weight of 503.06 g/mol. Its IUPAC name is 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
• PubChem CID: 177049414
• Molecular Formula: C21H23ClN8OS2
• Molecular Weight: 503.06 g/mol
• Exact Mass: 502.11
• IUPAC Name: 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
• SMILES: CC(C)C(=O)N1CCN(c2cc(SN)cn3c(-c4nnc(C5(C#N)CC5)s4)nc(Cl)c23)CC1
• InChI: InChI=1S/C21H23ClN8OS2/c1-12(2)19(31)29-7-5-28(6-8-29)14-9-13(33-24)10-30-15(14)16(22)25-17(30)18-26-27-20(32-18)21(11-23)3-4-21/h9-10,12H,3-8,24H2,1-2H3
• InChIKey: IWDSIIXZSYBJJU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.06
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile (CID 177049414) is 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile is CC(C)C(=O)N1CCN(c2cc(SN)cn3c(-c4nnc(C5(C#N)CC5)s4)nc(Cl)c23)CC1.

What is the InChIKey of 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?

The InChIKey is IWDSIIXZSYBJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8OS2/c1-12(2)19(31)29-7-5-28(6-8-29)14-9-13(33-24)10-30-15(14)16(22)25-17(30)18-26-27-20(32-18)21(11-23)3-4-21/h9-10,12H,3-8,24H2,1-2H3.

What are the key properties of 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?

1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 503.06 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-aminosulfanyl-1-chloro-8-[4-(2-methylpropanoyl)piperazin-1-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 177049414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).