(2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one

C16H19N3OS — CID 92851669

IUPAC(2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one
SMILESC[C@@H]1CCN(C(=O)[C@H](C)n2cccn2)c2ccccc2S1
InChIInChI=1S/C16H19N3OS/c1-12-8-11-18(14-6-3-4-7-15(14)21-12)16(20)13(2)19-10-5-9-17-19/h3-7,9-10,12-13H,8,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyZNSMWLBYCFXJNX-OLZOCXBDSA-N
MW301.42 g/mol
LogP3.36
Rot. Bonds2

About (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one

(2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one (PubChem CID 92851669) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one
PubChem CID92851669
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one
SMILESC[C@@H]1CCN(C(=O)[C@H](C)n2cccn2)c2ccccc2S1
InChIInChI=1S/C16H19N3OS/c1-12-8-11-18(14-6-3-4-7-15(14)21-12)16(20)13(2)19-10-5-9-17-19/h3-7,9-10,12-13H,8,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyZNSMWLBYCFXJNX-OLZOCXBDSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one (CID 92851669) is (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one is C[C@@H]1CCN(C(=O)[C@H](C)n2cccn2)c2ccccc2S1.
What is the InChIKey of (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one?
The InChIKey is ZNSMWLBYCFXJNX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-8-11-18(14-6-3-4-7-15(14)21-12)16(20)13(2)19-10-5-9-17-19/h3-7,9-10,12-13H,8,11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one?
(2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one has a molecular weight of 301.42 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 92851669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).