[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

C18H21N3OS — CID 124880964

IUPAC[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESC[C@@H]1CSc2ccccc2N(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C1
InChIInChI=1S/C18H21N3OS/c1-12-9-21(16-5-3-4-6-17(16)23-11-12)18(22)15-7-14(15)13-8-19-20(2)10-13/h3-6,8,10,12,14-15H,7,9,11H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyLIYRJGPGPYWEIC-AEGPPILISA-N
MW327.45 g/mol
LogP3.30
Rot. Bonds2

About [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (PubChem CID 124880964) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
PubChem CID124880964
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESC[C@@H]1CSc2ccccc2N(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C1
InChIInChI=1S/C18H21N3OS/c1-12-9-21(16-5-3-4-6-17(16)23-11-12)18(22)15-7-14(15)13-8-19-20(2)10-13/h3-6,8,10,12,14-15H,7,9,11H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyLIYRJGPGPYWEIC-AEGPPILISA-N
XLogP3.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone with MolForge

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Related Compounds

1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 124594923
[(2R)-4-methyl-2-phenylpiperazin-1-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124743790
methyl 1-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]-3,4-dihydro-2H-quinoline-5-carboxylate
CID 97009904
[(2R)-4-benzyl-2-methylpiperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124840211
2-methyl-1-[2-(1-methylpyrazol-4-yl)cyclopropyl]propan-1-one
CID 139468604
2-(1-methylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81009464
(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939752
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95590694
[1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 124619981
cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95145046
trans-(1R,2R)-N-(2-acetylphenyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95049899
methyl 1-[2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate
CID 122135010

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The IUPAC name of [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (CID 124880964) is [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.
What is the SMILES notation for [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The canonical SMILES for [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is C[C@@H]1CSc2ccccc2N(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C1.
What is the InChIKey of [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The InChIKey is LIYRJGPGPYWEIC-AEGPPILISA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-9-21(16-5-3-4-6-17(16)23-11-12)18(22)15-7-14(15)13-8-19-20(2)10-13/h3-6,8,10,12,14-15H,7,9,11H2,1-2H3/t12-,14-,15+/m0/s1.
What are the key properties of [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone has a molecular weight of 327.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is sourced from PubChem (CID 124880964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).