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

C27H24F3N7O3S — CID 134461665

IUPAC(3S)-3-[[5-[5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOC[C@H]1CCCN1c1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C27H24F3N7O3S/c1-39-14-16-10-7-13-37(16)24-20(33-25(41-24)27(28,29)30)23-35-36-26(40-23)34-21-22(38)31-18-12-6-5-11-17(18)19(32-21)15-8-3-2-4-9-15/h2-6,8-9,11-12,16,21H,7,10,13-14H2,1H3,(H,31,38)(H,34,36)/t16-,21-/m1/s1
InChIKeyMQBUCKYSKARYQR-IIBYNOLFSA-N
MW583.60 g/mol
LogP5.05
Rot. Bonds7

About (3S)-3-[[5-[5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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 134461665) has the molecular formula C27H24F3N7O3S and a molecular weight of 583.60 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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 CID134461665
Molecular FormulaC27H24F3N7O3S
Molecular Weight583.60 g/mol
Exact Mass583.16
IUPAC Name(3S)-3-[[5-[5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOC[C@H]1CCCN1c1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C27H24F3N7O3S/c1-39-14-16-10-7-13-37(16)24-20(33-25(41-24)27(28,29)30)23-35-36-26(40-23)34-21-22(38)31-18-12-6-5-11-17(18)19(32-21)15-8-3-2-4-9-15/h2-6,8-9,11-12,16,21H,7,10,13-14H2,1H3,(H,31,38)(H,34,36)/t16-,21-/m1/s1
InChIKeyMQBUCKYSKARYQR-IIBYNOLFSA-N
XLogP5.05
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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 134461665) is (3S)-3-[[5-[5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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 COC[C@H]1CCCN1c1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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 MQBUCKYSKARYQR-IIBYNOLFSA-N. The full InChI is InChI=1S/C27H24F3N7O3S/c1-39-14-16-10-7-13-37(16)24-20(33-25(41-24)27(28,29)30)23-35-36-26(40-23)34-21-22(38)31-18-12-6-5-11-17(18)19(32-21)15-8-3-2-4-9-15/h2-6,8-9,11-12,16,21H,7,10,13-14H2,1H3,(H,31,38)(H,34,36)/t16-,21-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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 583.60 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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 134461665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).