[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone

C17H22N4OS — CID 99833538

IUPAC[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCS[C@@H](C)CC3)cn2)n1
InChIInChI=1S/C17H22N4OS/c1-12-10-13(2)21(19-12)16-5-4-15(11-18-16)17(22)20-7-6-14(3)23-9-8-20/h4-5,10-11,14H,6-9H2,1-3H3/t14-/m0/s1
InChIKeyXTBBJQBVUZCWLB-AWEZNQCLSA-N
MW330.46 g/mol
LogP2.85
Rot. Bonds2

About [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone

[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone (PubChem CID 99833538) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone
PubChem CID99833538
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCS[C@@H](C)CC3)cn2)n1
InChIInChI=1S/C17H22N4OS/c1-12-10-13(2)21(19-12)16-5-4-15(11-18-16)17(22)20-7-6-14(3)23-9-8-20/h4-5,10-11,14H,6-9H2,1-3H3/t14-/m0/s1
InChIKeyXTBBJQBVUZCWLB-AWEZNQCLSA-N
XLogP2.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone with MolForge

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Related Compounds

[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023380
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397753
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone
CID 119472573
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
CID 119472572
1-[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529527
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110091053
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55917792
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55862399
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 102555329
6-(3,5-dimethylpyrazol-1-yl)-N-(oxan-4-yl)pyridine-3-carboxamide
CID 110091031
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119376722
6-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(oxan-4-yl)pyridine-3-carboxamide
CID 110090881

Frequently Asked Questions

What is the IUPAC name of [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone (CID 99833538) is [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone is Cc1cc(C)n(-c2ccc(C(=O)N3CCS[C@@H](C)CC3)cn2)n1.
What is the InChIKey of [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is XTBBJQBVUZCWLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-10-13(2)21(19-12)16-5-4-15(11-18-16)17(22)20-7-6-14(3)23-9-8-20/h4-5,10-11,14H,6-9H2,1-3H3/t14-/m0/s1.
What are the key properties of [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone?
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 330.46 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99833538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).