N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide

C20H25N5O2S2 — CID 166655384

About N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide

N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide (PubChem CID 166655384) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide
• PubChem CID: 166655384
• Molecular Formula: C20H25N5O2S2
• Molecular Weight: 431.59 g/mol
• Exact Mass: 431.14
• IUPAC Name: N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide
• SMILES: CN(C)C(=O)CCc1cnc(-n2c(=O)n(C)c3ccc(SNC4(C)CC4)cc32)s1
• InChI: InChI=1S/C20H25N5O2S2/c1-20(9-10-20)22-29-13-5-7-15-16(11-13)25(19(27)24(15)4)18-21-12-14(28-18)6-8-17(26)23(2)3/h5,7,11-12,22H,6,8-10H2,1-4H3
• InChIKey: WWKFBWBNYUAIIC-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.59
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide?

The IUPAC name of N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide (CID 166655384) is N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide.

What is the SMILES notation for N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide?

The canonical SMILES for N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide is CN(C)C(=O)CCc1cnc(-n2c(=O)n(C)c3ccc(SNC4(C)CC4)cc32)s1.

What is the InChIKey of N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide?

The InChIKey is WWKFBWBNYUAIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-20(9-10-20)22-29-13-5-7-15-16(11-13)25(19(27)24(15)4)18-21-12-14(28-18)6-8-17(26)23(2)3/h5,7,11-12,22H,6,8-10H2,1-4H3.

What are the key properties of N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide?

N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide has a molecular weight of 431.59 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide is sourced from PubChem (CID 166655384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).