N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

C24H31N3O3S — CID 93197087

IUPACN-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-16(2)17(3)25-23(29)21(26-22(28)20-10-7-15-31-20)18-11-13-27(14-12-18)24(30)19-8-5-4-6-9-19/h4-10,15-18,21H,11-14H2,1-3H3,(H,25,29)(H,26,28)/t17-,21-/m0/s1
InChIKeyUHQFVIHGKIZQOZ-UWJYYQICSA-N
MW441.60 g/mol
LogP3.56
Rot. Bonds7

About N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 93197087) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID93197087
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-16(2)17(3)25-23(29)21(26-22(28)20-10-7-15-31-20)18-11-13-27(14-12-18)24(30)19-8-5-4-6-9-19/h4-10,15-18,21H,11-14H2,1-3H3,(H,25,29)(H,26,28)/t17-,21-/m0/s1
InChIKeyUHQFVIHGKIZQOZ-UWJYYQICSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 93197098
N-[1-(1-benzoylpiperidin-4-yl)-2-(3-methylbutan-2-ylamino)-2-oxoethyl]benzamide
CID 42840462
N-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-(3-methylbutan-2-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 24719570
N-[(1R)-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide
CID 93199555
4-[(1S)-1-benzamido-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 93200079
N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide
CID 93196865
N-[2-(2-methylpropylamino)-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide
CID 46019236
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
4-[(1R)-1-benzamido-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]-N-tert-butylpiperidine-1-carboxamide
CID 93200065
N-[(1S)-2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 93197038
N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 46019312
N-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 42840278

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 93197087) is N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is CC(C)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is UHQFVIHGKIZQOZ-UWJYYQICSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-16(2)17(3)25-23(29)21(26-22(28)20-10-7-15-31-20)18-11-13-27(14-12-18)24(30)19-8-5-4-6-9-19/h4-10,15-18,21H,11-14H2,1-3H3,(H,25,29)(H,26,28)/t17-,21-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 93197087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).