N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide

C26H36N4O4S2 — CID 142348020

About N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide

N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 142348020) has the molecular formula C26H36N4O4S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 142348020
• Molecular Formula: C26H36N4O4S2
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
• SMILES: COc1cc(C)c(Sc2cnc(NC(=O)C(C)(C)C)s2)cc1C(=O)N1CCCN(C(=O)C(C)C)CC1
• InChI: InChI=1S/C26H36N4O4S2/c1-16(2)22(31)29-9-8-10-30(12-11-29)23(32)18-14-20(17(3)13-19(18)34-7)35-21-15-27-25(36-21)28-24(33)26(4,5)6/h13-16H,8-12H2,1-7H3,(H,27,28,33)
• InChIKey: BEAPTKKDTHEIFC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide (CID 142348020) is N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide is COc1cc(C)c(Sc2cnc(NC(=O)C(C)(C)C)s2)cc1C(=O)N1CCCN(C(=O)C(C)C)CC1.

What is the InChIKey of N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?

The InChIKey is BEAPTKKDTHEIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S2/c1-16(2)22(31)29-9-8-10-30(12-11-29)23(32)18-14-20(17(3)13-19(18)34-7)35-21-15-27-25(36-21)28-24(33)26(4,5)6/h13-16H,8-12H2,1-7H3,(H,27,28,33).

What are the key properties of N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?

N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 532.73 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 142348020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).