N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide

C20H24N4O4S2 — CID 134518138

About N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide

N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide (PubChem CID 134518138) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide.

Molecular Properties

• Compound Name: N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide
• PubChem CID: 134518138
• Molecular Formula: C20H24N4O4S2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.12
• IUPAC Name: N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide
• SMILES: COc1cc(C)c(Sc2cnc(NC=O)s2)cc1C(=O)N1CCCN(C=O)[C@H](C)C1
• InChI: InChI=1S/C20H24N4O4S2/c1-13-7-16(28-3)15(8-17(13)29-18-9-21-20(30-18)22-11-25)19(27)23-5-4-6-24(12-26)14(2)10-23/h7-9,11-12,14H,4-6,10H2,1-3H3,(H,21,22,25)/t14-/m1/s1
• InChIKey: FLDCSPZOSKHFDN-CQSZACIVSA-N
• XLogP: 2.87
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide?

The IUPAC name of N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide (CID 134518138) is N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide.

What is the SMILES notation for N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide?

The canonical SMILES for N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide is COc1cc(C)c(Sc2cnc(NC=O)s2)cc1C(=O)N1CCCN(C=O)[C@H](C)C1.

What is the InChIKey of N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide?

The InChIKey is FLDCSPZOSKHFDN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-13-7-16(28-3)15(8-17(13)29-18-9-21-20(30-18)22-11-25)19(27)23-5-4-6-24(12-26)14(2)10-23/h7-9,11-12,14H,4-6,10H2,1-3H3,(H,21,22,25)/t14-/m1/s1.

What are the key properties of N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide?

N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide has a molecular weight of 448.57 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide is sourced from PubChem (CID 134518138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).