(4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H22F3N3O2S — CID 29424238

IUPAC(4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)[C@@H](NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1cccs1
InChIInChI=1S/C20H22F3N3O2S/c1-12(2)19(15-8-5-9-29-15)24-11-18(28)26-14-7-4-3-6-13(14)25-17(27)10-16(26)20(21,22)23/h3-9,12,16,19,24H,10-11H2,1-2H3,(H,25,27)/t16-,19+/m0/s1
InChIKeyZLPLVMBMLKIENN-QFBILLFUSA-N
MW425.48 g/mol
LogP4.34
Rot. Bonds5

About (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 29424238) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID29424238
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name(4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)[C@@H](NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1cccs1
InChIInChI=1S/C20H22F3N3O2S/c1-12(2)19(15-8-5-9-29-15)24-11-18(28)26-14-7-4-3-6-13(14)25-17(27)10-16(26)20(21,22)23/h3-9,12,16,19,24H,10-11H2,1-2H3,(H,25,27)/t16-,19+/m0/s1
InChIKeyZLPLVMBMLKIENN-QFBILLFUSA-N
XLogP4.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 47019054
methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate
CID 51967556
5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 112807457
5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014
5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46690125
5-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 47093503
(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100879349
5-(4-fluorophenyl)-5-methyl-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]imidazolidine-2,4-dione
CID 46692423
(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97017247
5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 24592987
4-[2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9133688
4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile
CID 55766307

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 29424238) is (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(C)[C@@H](NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1cccs1.
What is the InChIKey of (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is ZLPLVMBMLKIENN-QFBILLFUSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-12(2)19(15-8-5-9-29-15)24-11-18(28)26-14-7-4-3-6-13(14)25-17(27)10-16(26)20(21,22)23/h3-9,12,16,19,24H,10-11H2,1-2H3,(H,25,27)/t16-,19+/m0/s1.
What are the key properties of (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 425.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 29424238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).