4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C18H22N4O2S — CID 51126922

IUPAC4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1nn(C)c(C)c1C(C)NC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C18H22N4O2S/c1-10(17-11(2)21-22(4)12(17)3)19-18(24)13-5-6-15-14(9-13)20-16(23)7-8-25-15/h5-6,9-10H,7-8H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyCYYHADLFHWDZDX-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.96
Rot. Bonds3

About 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 51126922) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID51126922
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1nn(C)c(C)c1C(C)NC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C18H22N4O2S/c1-10(17-11(2)21-22(4)12(17)3)19-18(24)13-5-6-15-14(9-13)20-16(23)7-8-25-15/h5-6,9-10H,7-8H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyCYYHADLFHWDZDX-UHFFFAOYSA-N
XLogP2.96
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51075834
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 17420016
N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17482927
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29411119
3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 154751403
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate
CID 122562398
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 51126922) is 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is Cc1nn(C)c(C)c1C(C)NC(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is CYYHADLFHWDZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-10(17-11(2)21-22(4)12(17)3)19-18(24)13-5-6-15-14(9-13)20-16(23)7-8-25-15/h5-6,9-10H,7-8H2,1-4H3,(H,19,24)(H,20,23).
What are the key properties of 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 51126922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).