N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide

C28H35N5O3S2 — CID 138630507

About N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide

N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide (PubChem CID 138630507) has the molecular formula C28H35N5O3S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
• PubChem CID: 138630507
• Molecular Formula: C28H35N5O3S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
• SMILES: CC1CN(S(C)(=O)=O)CCC1n1cc(-c2cccc(C(N)=S)c2)c2ccc(CNC(=O)C3CN(C)C3)cc21
• InChI: InChI=1S/C28H35N5O3S2/c1-18-14-32(38(3,35)36)10-9-25(18)33-17-24(20-5-4-6-21(12-20)27(29)37)23-8-7-19(11-26(23)33)13-30-28(34)22-15-31(2)16-22/h4-8,11-12,17-18,22,25H,9-10,13-16H2,1-3H3,(H2,29,37)(H,30,34)
• InChIKey: KJHFQHDJOYRTPR-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 100.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide?

The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide (CID 138630507) is N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide.

What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide?

The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide is CC1CN(S(C)(=O)=O)CCC1n1cc(-c2cccc(C(N)=S)c2)c2ccc(CNC(=O)C3CN(C)C3)cc21.

What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide?

The InChIKey is KJHFQHDJOYRTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S2/c1-18-14-32(38(3,35)36)10-9-25(18)33-17-24(20-5-4-6-21(12-20)27(29)37)23-8-7-19(11-26(23)33)13-30-28(34)22-15-31(2)16-22/h4-8,11-12,17-18,22,25H,9-10,13-16H2,1-3H3,(H2,29,37)(H,30,34).

What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide?

N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide has a molecular weight of 553.75 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 138630507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).