(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C24H20F3N7O3S — CID 134461657

IUPAC(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOCCNc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C24H20F3N7O3S/c1-36-12-11-28-21-17(31-22(38-21)24(25,26)27)20-33-34-23(37-20)32-18-19(35)29-15-10-6-5-9-14(15)16(30-18)13-7-3-2-4-8-13/h2-10,18,28H,11-12H2,1H3,(H,29,35)(H,32,34)/t18-/m1/s1
InChIKeyIZSVWUMEXMVQMM-GOSISDBHSA-N
MW543.53 g/mol
LogP4.50
Rot. Bonds8

About (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461657) has the molecular formula C24H20F3N7O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461657
Molecular FormulaC24H20F3N7O3S
Molecular Weight543.53 g/mol
Exact Mass543.13
IUPAC Name(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOCCNc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C24H20F3N7O3S/c1-36-12-11-28-21-17(31-22(38-21)24(25,26)27)20-33-34-23(37-20)32-18-19(35)29-15-10-6-5-9-14(15)16(30-18)13-7-3-2-4-8-13/h2-10,18,28H,11-12H2,1H3,(H,29,35)(H,32,34)/t18-/m1/s1
InChIKeyIZSVWUMEXMVQMM-GOSISDBHSA-N
XLogP4.50
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461657) is (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is COCCNc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is IZSVWUMEXMVQMM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20F3N7O3S/c1-36-12-11-28-21-17(31-22(38-21)24(25,26)27)20-33-34-23(37-20)32-18-19(35)29-15-10-6-5-9-14(15)16(30-18)13-7-3-2-4-8-13/h2-10,18,28H,11-12H2,1H3,(H,29,35)(H,32,34)/t18-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 543.53 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).