N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide

C24H31N3O3S — CID 93199786

IUPACN-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide
SMILESCC[C@@H](C)NC(=O)[C@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C24H31N3O3S/c1-4-17(3)25-23(29)21(26-22(28)19-9-7-16(2)8-10-19)18-11-13-27(14-12-18)24(30)20-6-5-15-31-20/h5-10,15,17-18,21H,4,11-14H2,1-3H3,(H,25,29)(H,26,28)/t17-,21-/m1/s1
InChIKeyGDLJJZWUIYCYDN-DYESRHJHSA-N
MW441.60 g/mol
LogP3.62
Rot. Bonds7

About N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide

N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide (PubChem CID 93199786) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide
PubChem CID93199786
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide
SMILESCC[C@@H](C)NC(=O)[C@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C24H31N3O3S/c1-4-17(3)25-23(29)21(26-22(28)19-9-7-16(2)8-10-19)18-11-13-27(14-12-18)24(30)20-6-5-15-31-20/h5-10,15,17-18,21H,4,11-14H2,1-3H3,(H,25,29)(H,26,28)/t17-,21-/m1/s1
InChIKeyGDLJJZWUIYCYDN-DYESRHJHSA-N
XLogP3.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199805
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199826
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199777
4-fluoro-N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]benzamide
CID 93178723
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
4-methoxy-N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]benzamide
CID 93197423
N-[2-(butan-2-ylamino)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 46020492
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-4-methylbenzamide
CID 42840475
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199807
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197313
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196675

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide (CID 93199786) is N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide is CC[C@@H](C)NC(=O)[C@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide?
The InChIKey is GDLJJZWUIYCYDN-DYESRHJHSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-4-17(3)25-23(29)21(26-22(28)19-9-7-16(2)8-10-19)18-11-13-27(14-12-18)24(30)20-6-5-15-31-20/h5-10,15,17-18,21H,4,11-14H2,1-3H3,(H,25,29)(H,26,28)/t17-,21-/m1/s1.
What are the key properties of N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide?
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide has a molecular weight of 441.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 93199786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).