3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

C30H34FN5O4S2 — CID 134517613

About 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (PubChem CID 134517613) has the molecular formula C30H34FN5O4S2 and a molecular weight of 611.77 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
• PubChem CID: 134517613
• Molecular Formula: C30H34FN5O4S2
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.20
• IUPAC Name: 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
• SMILES: C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(F)c(CN(C)C)c4)s3)c(C)cc2OC)CC1
• InChI: InChI=1S/C30H34FN5O4S2/c1-6-26(37)35-10-7-11-36(13-12-35)29(39)22-16-25(19(2)14-24(22)40-5)41-27-17-32-30(42-27)33-28(38)20-8-9-23(31)21(15-20)18-34(3)4/h6,8-9,14-17H,1,7,10-13,18H2,2-5H3,(H,32,33,38)
• InChIKey: KGDQFYISJYCDCR-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (CID 134517613) is 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(F)c(CN(C)C)c4)s3)c(C)cc2OC)CC1.

What is the InChIKey of 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

The InChIKey is KGDQFYISJYCDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S2/c1-6-26(37)35-10-7-11-36(13-12-35)29(39)22-16-25(19(2)14-24(22)40-5)41-27-17-32-30(42-27)33-28(38)20-8-9-23(31)21(15-20)18-34(3)4/h6,8-9,14-17H,1,7,10-13,18H2,2-5H3,(H,32,33,38).

What are the key properties of 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 611.77 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 134517613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).