N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide

C27H38N2O3S — CID 93167451

IUPACN-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
SMILESCCC(=O)N(CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1
InChIInChI=1S/C27H38N2O3S/c1-6-26(30)28(14-11-19(2)3)17-27(31)29-15-12-25-23(13-16-33-25)24(29)18-32-22-9-7-21(8-10-22)20(4)5/h7-10,13,16,19-20,24H,6,11-12,14-15,17-18H2,1-5H3/t24-/m0/s1
InChIKeyULEVEACOCWCZFA-DEOSSOPVSA-N
MW470.68 g/mol
LogP5.66
Rot. Bonds10

About N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide

N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide (PubChem CID 93167451) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
PubChem CID93167451
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC NameN-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
SMILESCCC(=O)N(CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1
InChIInChI=1S/C27H38N2O3S/c1-6-26(30)28(14-11-19(2)3)17-27(31)29-15-12-25-23(13-16-33-25)24(29)18-32-22-9-7-21(8-10-22)20(4)5/h7-10,13,16,19-20,24H,6,11-12,14-15,17-18H2,1-5H3/t24-/m0/s1
InChIKeyULEVEACOCWCZFA-DEOSSOPVSA-N
XLogP5.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide with MolForge

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Related Compounds

N-ethyl-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 46010530
1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea
CID 46012477
3-tert-butyl-1-(3-methylbutyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 93171472
2-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylpropanamide
CID 93167281
2-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]acetamide
CID 93167272
2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 93167383
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 93166482
N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 46011602
3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 46012478
N-(cyclopropylmethyl)-2-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]acetamide
CID 46010657
N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 93167299
2-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 93168992

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide?
The IUPAC name of N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide (CID 93167451) is N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide?
The canonical SMILES for N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide is CCC(=O)N(CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1.
What is the InChIKey of N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide?
The InChIKey is ULEVEACOCWCZFA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-6-26(30)28(14-11-19(2)3)17-27(31)29-15-12-25-23(13-16-33-25)24(29)18-32-22-9-7-21(8-10-22)20(4)5/h7-10,13,16,19-20,24H,6,11-12,14-15,17-18H2,1-5H3/t24-/m0/s1.
What are the key properties of N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide?
N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide has a molecular weight of 470.68 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide is sourced from PubChem (CID 93167451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).