N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide

C26H30N2O4S — CID 46011535

IUPACN-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(OCC2c3ccsc3CCN2C(=O)CN(C(=O)c2ccco2)C(C)(C)C)cc1
InChIInChI=1S/C26H30N2O4S/c1-18-7-9-19(10-8-18)32-17-21-20-12-15-33-23(20)11-13-27(21)24(29)16-28(26(2,3)4)25(30)22-6-5-14-31-22/h5-10,12,14-15,21H,11,13,16-17H2,1-4H3
InChIKeyWETCXYSVDCTNMP-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.10
Rot. Bonds6

About N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide

N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 46011535) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
PubChem CID46011535
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC NameN-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(OCC2c3ccsc3CCN2C(=O)CN(C(=O)c2ccco2)C(C)(C)C)cc1
InChIInChI=1S/C26H30N2O4S/c1-18-7-9-19(10-8-18)32-17-21-20-12-15-33-23(20)11-13-27(21)24(29)16-28(26(2,3)4)25(30)22-6-5-14-31-22/h5-10,12,14-15,21H,11,13,16-17H2,1-4H3
InChIKeyWETCXYSVDCTNMP-UHFFFAOYSA-N
XLogP5.10
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93166689
N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93169170
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93169171
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-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 46011544
N-(furan-2-ylmethyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 93169112
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 93166166
N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propan-2-ylfuran-2-carboxamide
CID 93167090
N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylfuran-2-carboxamide
CID 46011324
N-(furan-2-ylmethyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 93169121
1-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea
CID 93166879
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93170631

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide (CID 46011535) is N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide is Cc1ccc(OCC2c3ccsc3CCN2C(=O)CN(C(=O)c2ccco2)C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is WETCXYSVDCTNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-18-7-9-19(10-8-18)32-17-21-20-12-15-33-23(20)11-13-27(21)24(29)16-28(26(2,3)4)25(30)22-6-5-14-31-22/h5-10,12,14-15,21H,11,13,16-17H2,1-4H3.
What are the key properties of N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?
N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 46011535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).