[1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate

C28H32ClN5O4S2 — CID 90309551

About [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate

[1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate (PubChem CID 90309551) has the molecular formula C28H32ClN5O4S2 and a molecular weight of 602.18 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate
• PubChem CID: 90309551
• Molecular Formula: C28H32ClN5O4S2
• Molecular Weight: 602.18 g/mol
• Exact Mass: 601.16
• IUPAC Name: [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate
• SMILES: CC(C)OC(=O)Oc1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1nnc(-c2ccc(Cl)s2)s1
• InChI: InChI=1S/C28H32ClN5O4S2/c1-16(2)33-11-9-19(10-12-33)30-26(35)22-14-18-13-20(38-28(36)37-17(3)4)5-6-21(18)34(22)15-25-31-32-27(40-25)23-7-8-24(29)39-23/h5-8,13-14,16-17,19H,9-12,15H2,1-4H3,(H,30,35)
• InChIKey: OBAMQFLOHHFHLV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.18
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate?

The IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate (CID 90309551) is [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate.

What is the SMILES notation for [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate?

The canonical SMILES for [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate is CC(C)OC(=O)Oc1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1nnc(-c2ccc(Cl)s2)s1.

What is the InChIKey of [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate?

The InChIKey is OBAMQFLOHHFHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O4S2/c1-16(2)33-11-9-19(10-12-33)30-26(35)22-14-18-13-20(38-28(36)37-17(3)4)5-6-21(18)34(22)15-25-31-32-27(40-25)23-7-8-24(29)39-23/h5-8,13-14,16-17,19H,9-12,15H2,1-4H3,(H,30,35).

What are the key properties of [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate?

[1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate has a molecular weight of 602.18 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-5-yl] propan-2-yl carbonate is sourced from PubChem (CID 90309551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).