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

C17H21N3OS — CID 95766955

IUPAC(2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESCCn1nc(C)cc1C(=O)N1CC[C@@H](C)Sc2ccccc21
InChIInChI=1S/C17H21N3OS/c1-4-20-15(11-12(2)18-20)17(21)19-10-9-13(3)22-16-8-6-5-7-14(16)19/h5-8,11,13H,4,9-10H2,1-3H3/t13-/m1/s1
InChIKeyNLGIWEOKQDZAJX-CYBMUJFWSA-N
MW315.44 g/mol
LogP3.74
Rot. Bonds2

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

(2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 95766955) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
PubChem CID95766955
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESCCn1nc(C)cc1C(=O)N1CC[C@@H](C)Sc2ccccc21
InChIInChI=1S/C17H21N3OS/c1-4-20-15(11-12(2)18-20)17(21)19-10-9-13(3)22-16-8-6-5-7-14(16)19/h5-8,11,13H,4,9-10H2,1-3H3/t13-/m1/s1
InChIKeyNLGIWEOKQDZAJX-CYBMUJFWSA-N
XLogP3.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.74
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-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 24541570
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
CID 51644128
2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one
CID 25485169
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
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-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 95766955) is (2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.
What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is CCn1nc(C)cc1C(=O)N1CC[C@@H](C)Sc2ccccc21.
What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The InChIKey is NLGIWEOKQDZAJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-4-20-15(11-12(2)18-20)17(21)19-10-9-13(3)22-16-8-6-5-7-14(16)19/h5-8,11,13H,4,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of (2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
(2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 95766955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).