(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone

C15H17N3OS — CID 126799068

IUPAC(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCC1CCN(C(=O)c2ccn(C)n2)c2ccccc2S1
InChIInChI=1S/C15H17N3OS/c1-11-7-10-18(13-5-3-4-6-14(13)20-11)15(19)12-8-9-17(2)16-12/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyZCWZCOZFZGLNTE-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.95
Rot. Bonds1

About (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone (PubChem CID 126799068) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
PubChem CID126799068
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCC1CCN(C(=O)c2ccn(C)n2)c2ccccc2S1
InChIInChI=1S/C15H17N3OS/c1-11-7-10-18(13-5-3-4-6-14(13)20-11)15(19)12-8-9-17(2)16-12/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyZCWZCOZFZGLNTE-UHFFFAOYSA-N
XLogP2.95
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
CID 51644128
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508
2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one
CID 25485169
2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 30155535
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
(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
(2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 95766955
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 27693091
2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 131131891

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone (CID 126799068) is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone is CC1CCN(C(=O)c2ccn(C)n2)c2ccccc2S1.
What is the InChIKey of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone?
The InChIKey is ZCWZCOZFZGLNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-11-7-10-18(13-5-3-4-6-14(13)20-11)15(19)12-8-9-17(2)16-12/h3-6,8-9,11H,7,10H2,1-2H3.
What are the key properties of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone?
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone has a molecular weight of 287.39 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 126799068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).