N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide

C16H26N4O2S — CID 128702374

IUPACN-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCC(C1CC1)n1nccc1NC(=O)N1CCS(=O)C(C)(C)CC1
InChIInChI=1S/C16H26N4O2S/c1-12(13-4-5-13)20-14(6-8-17-20)18-15(21)19-9-7-16(2,3)23(22)11-10-19/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H,18,21)
InChIKeyMSIWIWLKXXPSFO-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.62
Rot. Bonds3

About N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide

N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide (PubChem CID 128702374) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
PubChem CID128702374
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC NameN-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCC(C1CC1)n1nccc1NC(=O)N1CCS(=O)C(C)(C)CC1
InChIInChI=1S/C16H26N4O2S/c1-12(13-4-5-13)20-14(6-8-17-20)18-15(21)19-9-7-16(2,3)23(22)11-10-19/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H,18,21)
InChIKeyMSIWIWLKXXPSFO-UHFFFAOYSA-N
XLogP2.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

1-[[2-(1-cyclopropylethyl)pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090384
4-(cyclopropanecarbonyl)-N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide
CID 119034514
N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 126834188
(2R)-N-[2-[(1S)-1-cyclopropylethyl]pyrazol-3-yl]-2-(2-methylpyrazol-3-yl)piperidine-1-carboxamide
CID 125141251
N'-[2-[(1R)-1-cyclopropylethyl]pyrazol-3-yl]-N-(2-methylpropyl)oxamide
CID 97310300
N-(2-propan-2-ylpyrazol-3-yl)morpholine-4-carboxamide
CID 47198657
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]piperidine-4-carboxamide;hydrochloride
CID 119269137
2-(1-cyclopropylethyl)pyrazole-3-carboxylic acid
CID 164806432
3-[[2-(1-cyclopropylethyl)pyrazol-3-yl]carbamoylamino]propanoic acid
CID 122090385
7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide
CID 154779578
N-(2-propan-2-ylpyrazol-3-yl)-4-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 75388055
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-phenoxyacetamide
CID 60594497

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide (CID 128702374) is N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide is CC(C1CC1)n1nccc1NC(=O)N1CCS(=O)C(C)(C)CC1.
What is the InChIKey of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide?
The InChIKey is MSIWIWLKXXPSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-12(13-4-5-13)20-14(6-8-17-20)18-15(21)19-9-7-16(2,3)23(22)11-10-19/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H,18,21).
What are the key properties of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide?
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 128702374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).