N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide

C28H34N4O3S — CID 123690149

About N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide

N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide (PubChem CID 123690149) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide
• PubChem CID: 123690149
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide
• SMILES: [H]/N=C/C(SCc1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NC(=O)N1CCCC(O)C1
• InChI: InChI=1S/C28H34N4O3S/c1-18(2)35-26-11-8-19(13-20(26)14-29)17-36-27(15-30)24-7-3-6-23-22(24)9-10-25(23)31-28(34)32-12-4-5-21(33)16-32/h3,6-8,11,13,15,18,21,25,27,30,33H,4-5,9-10,12,16-17H2,1-2H3,(H,31,34)/b30-15+
• InChIKey: MKHHGYOTYHCCEX-FJEPWZHXSA-N
• XLogP: 5.12
• TPSA: 109.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide?

The IUPAC name of N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide (CID 123690149) is N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide.

What is the SMILES notation for N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide?

The canonical SMILES for N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide is [H]/N=C/C(SCc1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NC(=O)N1CCCC(O)C1.

What is the InChIKey of N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide?

The InChIKey is MKHHGYOTYHCCEX-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-18(2)35-26-11-8-19(13-20(26)14-29)17-36-27(15-30)24-7-3-6-23-22(24)9-10-25(23)31-28(34)32-12-4-5-21(33)16-32/h3,6-8,11,13,15,18,21,25,27,30,33H,4-5,9-10,12,16-17H2,1-2H3,(H,31,34)/b30-15+.

What are the key properties of N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide?

N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 123690149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).