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

C19H18N4OS — CID 51644128

IUPAC[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
SMILESC[C@H]1CCN(C(=O)c2cnn(-c3ccccc3)n2)c2ccccc2S1
InChIInChI=1S/C19H18N4OS/c1-14-11-12-22(17-9-5-6-10-18(17)25-14)19(24)16-13-20-23(21-16)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3/t14-/m0/s1
InChIKeyRBPUOVVPAGZVML-AWEZNQCLSA-N
MW350.45 g/mol
LogP3.80
Rot. Bonds2

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

[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 51644128) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID51644128
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
SMILESC[C@H]1CCN(C(=O)c2cnn(-c3ccccc3)n2)c2ccccc2S1
InChIInChI=1S/C19H18N4OS/c1-14-11-12-22(17-9-5-6-10-18(17)25-14)19(24)16-13-20-23(21-16)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3/t14-/m0/s1
InChIKeyRBPUOVVPAGZVML-AWEZNQCLSA-N
XLogP3.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 97057176
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one
CID 25485169
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 30155535
(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone (CID 51644128) is [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone is C[C@H]1CCN(C(=O)c2cnn(-c3ccccc3)n2)c2ccccc2S1.
What is the InChIKey of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is RBPUOVVPAGZVML-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-14-11-12-22(17-9-5-6-10-18(17)25-14)19(24)16-13-20-23(21-16)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone?
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 350.45 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 51644128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).