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

C20H19FN4OS — CID 51573696

IUPAC[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)Sc3ccccc32)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-13-11-12-24(17-5-3-4-6-18(17)27-13)20(26)19-22-14(2)25(23-19)16-9-7-15(21)8-10-16/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyDMTUBFCVRYAGKN-ZDUSSCGKSA-N
MW382.46 g/mol
LogP4.25
Rot. Bonds2

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

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 51573696) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
PubChem CID51573696
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)Sc3ccccc32)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-13-11-12-24(17-5-3-4-6-18(17)27-13)20(26)19-22-14(2)25(23-19)16-9-7-15(21)8-10-16/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyDMTUBFCVRYAGKN-ZDUSSCGKSA-N
XLogP4.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92518956
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
[(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 26002373
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 25439889
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9490031
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
CID 51644128
1-[(2R)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-2-yl]ethanone
CID 126827318
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 51573696) is [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is Cc1nc(C(=O)N2CC[C@H](C)Sc3ccccc32)nn1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The InChIKey is DMTUBFCVRYAGKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-13-11-12-24(17-5-3-4-6-18(17)27-13)20(26)19-22-14(2)25(23-19)16-9-7-15(21)8-10-16/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 51573696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).