N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

C22H26N4O3S — CID 108808858

IUPACN-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESCC(C)CC(=O)N1CCc2nc(NC(=O)c3ccc4c(c3)CCCC(=O)N4)sc2C1
InChIInChI=1S/C22H26N4O3S/c1-13(2)10-20(28)26-9-8-17-18(12-26)30-22(24-17)25-21(29)15-6-7-16-14(11-15)4-3-5-19(27)23-16/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,23,27)(H,24,25,29)
InChIKeyWBVYLJQRMFJMLW-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.60
Rot. Bonds4

About N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (PubChem CID 108808858) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
PubChem CID108808858
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESCC(C)CC(=O)N1CCc2nc(NC(=O)c3ccc4c(c3)CCCC(=O)N4)sc2C1
InChIInChI=1S/C22H26N4O3S/c1-13(2)10-20(28)26-9-8-17-18(12-26)30-22(24-17)25-21(29)15-6-7-16-14(11-15)4-3-5-19(27)23-16/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,23,27)(H,24,25,29)
InChIKeyWBVYLJQRMFJMLW-UHFFFAOYSA-N
XLogP3.60
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide with MolForge

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Related Compounds

2-tert-butyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 108749773
[3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate
CID 108749731
N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-3-carboxamide
CID 108749730
3,4,5-trimethoxy-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749741
2,5-difluoro-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108725651
2-benzoyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749780
2-fluoro-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749742
2-ethyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide
CID 108725524
3,3-dimethyl-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-oxo-1H-indole-5-carboxamide
CID 127604185
4-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-oxobutanamide
CID 108725615
2-methoxy-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 108725629
methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108725511

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The IUPAC name of N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (CID 108808858) is N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The canonical SMILES for N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is CC(C)CC(=O)N1CCc2nc(NC(=O)c3ccc4c(c3)CCCC(=O)N4)sc2C1.
What is the InChIKey of N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The InChIKey is WBVYLJQRMFJMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-13(2)10-20(28)26-9-8-17-18(12-26)30-22(24-17)25-21(29)15-6-7-16-14(11-15)4-3-5-19(27)23-16/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,23,27)(H,24,25,29).
What are the key properties of N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is sourced from PubChem (CID 108808858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).