(3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

C26H22F3N7O3S — CID 137315046

IUPAC(3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCc1cc2c(s1)NC(=O)[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)N=C2c1ccccc1
InChIInChI=1S/C26H22F3N7O3S/c1-14-11-17-19(15-5-3-2-4-6-15)31-21(22(37)33-24(17)40-14)32-25-35-34-23(39-25)20-18(36-7-9-38-10-8-36)12-16(13-30-20)26(27,28)29/h2-6,11-13,21H,7-10H2,1H3,(H,32,35)(H,33,37)/t21-/m1/s1
InChIKeyJKWWVZAEVYCMCA-OAQYLSRUSA-N
MW569.57 g/mol
LogP4.58
Rot. Bonds5

About (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

(3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 137315046) has the molecular formula C26H22F3N7O3S and a molecular weight of 569.57 g/mol. Its IUPAC name is (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name(3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
PubChem CID137315046
Molecular FormulaC26H22F3N7O3S
Molecular Weight569.57 g/mol
Exact Mass569.15
IUPAC Name(3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCc1cc2c(s1)NC(=O)[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)N=C2c1ccccc1
InChIInChI=1S/C26H22F3N7O3S/c1-14-11-17-19(15-5-3-2-4-6-15)31-21(22(37)33-24(17)40-14)32-25-35-34-23(39-25)20-18(36-7-9-38-10-8-36)12-16(13-30-20)26(27,28)29/h2-6,11-13,21H,7-10H2,1H3,(H,32,35)(H,33,37)/t21-/m1/s1
InChIKeyJKWWVZAEVYCMCA-OAQYLSRUSA-N
XLogP4.58
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 137315046) is (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is Cc1cc2c(s1)NC(=O)[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)N=C2c1ccccc1.
What is the InChIKey of (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is JKWWVZAEVYCMCA-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22F3N7O3S/c1-14-11-17-19(15-5-3-2-4-6-15)31-21(22(37)33-24(17)40-14)32-25-35-34-23(39-25)20-18(36-7-9-38-10-8-36)12-16(13-30-20)26(27,28)29/h2-6,11-13,21H,7-10H2,1H3,(H,32,35)(H,33,37)/t21-/m1/s1.
What are the key properties of (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
(3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 569.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 137315046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).