N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

C28H29F3N2O2S — CID 5014784

IUPACN-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C28H29F3N2O2S/c1-18-5-7-19(8-6-18)25-22-14-16-36-23(22)13-15-32(25)24(34)17-33(27(2,3)4)26(35)20-9-11-21(12-10-20)28(29,30)31/h5-12,14,16,25H,13,15,17H2,1-4H3
InChIKeyMEFBDIOIQZMSSF-UHFFFAOYSA-N
MW514.61 g/mol
LogP6.49
Rot. Bonds4

About N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 5014784) has the molecular formula C28H29F3N2O2S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
PubChem CID5014784
Molecular FormulaC28H29F3N2O2S
Molecular Weight514.61 g/mol
Exact Mass514.19
IUPAC NameN-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C28H29F3N2O2S/c1-18-5-7-19(8-6-18)25-22-14-16-36-23(22)13-15-32(25)24(34)17-33(27(2,3)4)26(35)20-9-11-21(12-10-20)28(29,30)31/h5-12,14,16,25H,13,15,17H2,1-4H3
InChIKeyMEFBDIOIQZMSSF-UHFFFAOYSA-N
XLogP6.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3482698
N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4544001
N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93110864
N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 3410644
N-tert-butyl-2-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3479671
N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]naphthalene-2-carboxamide
CID 5033394
[4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 2739402
N-cyclopropyl-4-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4573840
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 5003364
N-butan-2-yl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5115460
tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7347828
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 3626774

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 5014784) is N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is Cc1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MEFBDIOIQZMSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O2S/c1-18-5-7-19(8-6-18)25-22-14-16-36-23(22)13-15-32(25)24(34)17-33(27(2,3)4)26(35)20-9-11-21(12-10-20)28(29,30)31/h5-12,14,16,25H,13,15,17H2,1-4H3.
What are the key properties of N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 514.61 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 5014784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).