3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

C30H34FN5O4S2 — CID 134517614

IUPAC3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)CC(F)C1
InChIInChI=1S/C30H34FN5O4S2/c1-6-26(37)35-10-11-36(18-22(31)17-35)29(39)23-14-25(19(2)12-24(23)40-5)41-27-15-32-30(42-27)33-28(38)21-9-7-8-20(13-21)16-34(3)4/h6-9,12-15,22H,1,10-11,16-18H2,2-5H3,(H,32,33,38)
InChIKeyFFNUJLRFLYSCQK-UHFFFAOYSA-N
MW611.77 g/mol
LogP4.73
Rot. Bonds9

About 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (PubChem CID 134517614) has the molecular formula C30H34FN5O4S2 and a molecular weight of 611.77 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
PubChem CID134517614
Molecular FormulaC30H34FN5O4S2
Molecular Weight611.77 g/mol
Exact Mass611.20
IUPAC Name3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)CC(F)C1
InChIInChI=1S/C30H34FN5O4S2/c1-6-26(37)35-10-11-36(18-22(31)17-35)29(39)23-14-25(19(2)12-24(23)40-5)41-27-15-32-30(42-27)33-28(38)21-9-7-8-20(13-21)16-34(3)4/h6-9,12-15,22H,1,10-11,16-18H2,2-5H3,(H,32,33,38)
InChIKeyFFNUJLRFLYSCQK-UHFFFAOYSA-N
XLogP4.73
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.77
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (CID 134517614) is 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)CC(F)C1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is FFNUJLRFLYSCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S2/c1-6-26(37)35-10-11-36(18-22(31)17-35)29(39)23-14-25(19(2)12-24(23)40-5)41-27-15-32-30(42-27)33-28(38)21-9-7-8-20(13-21)16-34(3)4/h6-9,12-15,22H,1,10-11,16-18H2,2-5H3,(H,32,33,38).
What are the key properties of 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 611.77 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 134517614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).