4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

C18H18N4O3S — CID 166413850

IUPAC4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1
InChIInChI=1S/C18H18N4O3S/c1-3-14(23)22(2)12-8-6-11(7-9-12)16(24)21-18-20-13-5-4-10-19-17(25)15(13)26-18/h3,6-9H,1,4-5,10H2,2H3,(H,19,25)(H,20,21,24)
InChIKeyVWVWVCAWRRXCKN-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.22
Rot. Bonds4

About 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (PubChem CID 166413850) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.

Molecular Properties

Compound Name4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
PubChem CID166413850
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1
InChIInChI=1S/C18H18N4O3S/c1-3-14(23)22(2)12-8-6-11(7-9-12)16(24)21-18-20-13-5-4-10-19-17(25)15(13)26-18/h3,6-9H,1,4-5,10H2,2H3,(H,19,25)(H,20,21,24)
InChIKeyVWVWVCAWRRXCKN-UHFFFAOYSA-N
XLogP2.22
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625460
4-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625358
6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyran-3-carboxamide
CID 90625440
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-2-carboxamide
CID 90625369
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 90625337
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide
CID 72719984
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzothiazole-6-carboxamide
CID 90625277
2-hydroxy-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-4-carboxamide
CID 90625525
6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridazine-3-carboxamide
CID 90625272
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,2-oxazole-5-carboxamide
CID 90625255
2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625280
2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625349

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (CID 166413850) is 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.
What is the SMILES notation for 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The canonical SMILES for 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is C=CC(=O)N(C)c1ccc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1.
What is the InChIKey of 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The InChIKey is VWVWVCAWRRXCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-14(23)22(2)12-8-6-11(7-9-12)16(24)21-18-20-13-5-4-10-19-17(25)15(13)26-18/h3,6-9H,1,4-5,10H2,2H3,(H,19,25)(H,20,21,24).
What are the key properties of 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide has a molecular weight of 370.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is sourced from PubChem (CID 166413850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).