(4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C21H17F3N4O2S — CID 41131552

IUPAC(4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C21H17F3N4O2S/c1-12-10-17(29)25-15-8-4-5-9-16(15)28(12)18(30)11-31-19-13-6-2-3-7-14(13)26-20(27-19)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,29)/t12-/m0/s1
InChIKeyAJSLWVJBGWCCMT-LBPRGKRZSA-N
MW446.45 g/mol
LogP4.50
Rot. Bonds3

About (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 41131552) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID41131552
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name(4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C21H17F3N4O2S/c1-12-10-17(29)25-15-8-4-5-9-16(15)28(12)18(30)11-31-19-13-6-2-3-7-14(13)26-20(27-19)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,29)/t12-/m0/s1
InChIKeyAJSLWVJBGWCCMT-LBPRGKRZSA-N
XLogP4.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25484630
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805313
4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43023113
(4S)-5-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40657195
5-[2-(3-methylquinoxalin-2-yl)sulfanylacetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42888603
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327
(4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505811
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813
(4S)-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41252413
(4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41113106
(4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7533440

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 41131552) is (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is AJSLWVJBGWCCMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-12-10-17(29)25-15-8-4-5-9-16(15)28(12)18(30)11-31-19-13-6-2-3-7-14(13)26-20(27-19)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,29)/t12-/m0/s1.
What are the key properties of (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 446.45 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 41131552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).