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

C16H19N3OS — CID 124594923

IUPAC1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESC[C@@H]1CSc2ccccc2N(C(=O)Cc2cnn(C)c2)C1
InChIInChI=1S/C16H19N3OS/c1-12-9-19(14-5-3-4-6-15(14)21-11-12)16(20)7-13-8-17-18(2)10-13/h3-6,8,10,12H,7,9,11H2,1-2H3/t12-/m0/s1
InChIKeyVZCFJURWWZLGFY-LBPRGKRZSA-N
MW301.42 g/mol
LogP2.74
Rot. Bonds2

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

1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 124594923) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID124594923
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESC[C@@H]1CSc2ccccc2N(C(=O)Cc2cnn(C)c2)C1
InChIInChI=1S/C16H19N3OS/c1-12-9-19(14-5-3-4-6-15(14)21-11-12)16(20)7-13-8-17-18(2)10-13/h3-6,8,10,12H,7,9,11H2,1-2H3/t12-/m0/s1
InChIKeyVZCFJURWWZLGFY-LBPRGKRZSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124880964
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122156323
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 71993834
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71972315
[1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 124619981
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 97008361
(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95277407
(E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 51644135
(3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone
CID 86789111
1-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 138995763

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone (CID 124594923) is 1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone is C[C@@H]1CSc2ccccc2N(C(=O)Cc2cnn(C)c2)C1.
What is the InChIKey of 1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is VZCFJURWWZLGFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-9-19(14-5-3-4-6-15(14)21-11-12)16(20)7-13-8-17-18(2)10-13/h3-6,8,10,12H,7,9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone?
1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 301.42 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 124594923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).