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

C29H32F3N7O3S — CID 142400427

IUPACethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one
SMILESCC.CC.O=C1Nc2ccsc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1
InChIInChI=1S/C25H20F3N7O3S.2C2H6/c26-25(27,28)15-12-17(35-7-9-37-10-8-35)19(29-13-15)23-33-34-24(38-23)32-21-22(36)30-16-6-11-39-20(16)18(31-21)14-4-2-1-3-5-14;2*1-2/h1-6,11-13,21H,7-10H2,(H,30,36)(H,32,34);2*1-2H3
InChIKeyKMXZPPLOGUHOET-UHFFFAOYSA-N
MW615.68 g/mol
LogP6.33
Rot. Bonds5

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

ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one (PubChem CID 142400427) has the molecular formula C29H32F3N7O3S and a molecular weight of 615.68 g/mol. Its IUPAC name is ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one.

Molecular Properties

Compound Nameethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one
PubChem CID142400427
Molecular FormulaC29H32F3N7O3S
Molecular Weight615.68 g/mol
Exact Mass615.22
IUPAC Nameethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one
SMILESCC.CC.O=C1Nc2ccsc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1
InChIInChI=1S/C25H20F3N7O3S.2C2H6/c26-25(27,28)15-12-17(35-7-9-37-10-8-35)19(29-13-15)23-33-34-24(38-23)32-21-22(36)30-16-6-11-39-20(16)18(31-21)14-4-2-1-3-5-14;2*1-2/h1-6,11-13,21H,7-10H2,(H,30,36)(H,32,34);2*1-2H3
InChIKeyKMXZPPLOGUHOET-UHFFFAOYSA-N
XLogP6.33
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

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US11390631, Example 305
CID 134461427
US11390631, Example 278
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US11390631, Example 277
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US11390631, Example 420
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US11390631, Example 436
CID 134461540
US11390631, Example 466
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US11390631, Example 467
CID 134461562

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one?
The IUPAC name of ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one (CID 142400427) is ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one.
What is the SMILES notation for ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one?
The canonical SMILES for ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one is CC.CC.O=C1Nc2ccsc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.
What is the InChIKey of ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one?
The InChIKey is KMXZPPLOGUHOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O3S.2C2H6/c26-25(27,28)15-12-17(35-7-9-37-10-8-35)19(29-13-15)23-33-34-24(38-23)32-21-22(36)30-16-6-11-39-20(16)18(31-21)14-4-2-1-3-5-14;2*1-2/h1-6,11-13,21H,7-10H2,(H,30,36)(H,32,34);2*1-2H3.
What are the key properties of ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one?
ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one has a molecular weight of 615.68 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one is sourced from PubChem (CID 142400427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).