N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C25H25N5O5S — CID 92890900

About N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890900) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92890900
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1cccc(CNC(=O)[C@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)c1
• InChI: InChI=1S/C25H25N5O5S/c1-15-4-2-5-16(10-15)12-26-21(31)17-6-3-9-30(13-17)25(33)24-29-28-23(36-24)22(32)27-18-7-8-19-20(11-18)35-14-34-19/h2,4-5,7-8,10-11,17H,3,6,9,12-14H2,1H3,(H,26,31)(H,27,32)/t17-/m0/s1
• InChIKey: VBUBAGOCJFUEDQ-KRWDZBQOSA-N
• XLogP: 3.00
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92890900) is N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(CNC(=O)[C@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is VBUBAGOCJFUEDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-15-4-2-5-16(10-15)12-26-21(31)17-6-3-9-30(13-17)25(33)24-29-28-23(36-24)22(32)27-18-7-8-19-20(11-18)35-14-34-19/h2,4-5,7-8,10-11,17H,3,6,9,12-14H2,1H3,(H,26,31)(H,27,32)/t17-/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).