N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide

C26H30N4O4S — CID 41131183

About N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 41131183) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 41131183
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C26H30N4O4S/c1-16(24(31)29-26-20(14-27)19-5-3-2-4-6-23(19)35-26)30-11-9-17(10-12-30)25(32)28-18-7-8-21-22(13-18)34-15-33-21/h7-8,13,16-17H,2-6,9-12,15H2,1H3,(H,28,32)(H,29,31)/t16-/m1/s1
• InChIKey: DNQYHKUVZKQISR-MRXNPFEDSA-N
• XLogP: 4.30
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 41131183) is N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide is C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

The InChIKey is DNQYHKUVZKQISR-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-16(24(31)29-26-20(14-27)19-5-3-2-4-6-23(19)35-26)30-11-9-17(10-12-30)25(32)28-18-7-8-21-22(13-18)34-15-33-21/h7-8,13,16-17H,2-6,9-12,15H2,1H3,(H,28,32)(H,29,31)/t16-/m1/s1.

What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 41131183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).