trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide

C25H32N4O3S — CID 59992021

IUPACtrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN([C@@H]3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)s1
InChIInChI=1S/C25H32N4O3S/c1-17-11-12-21(33-17)25(32)29-15-13-28(14-16-29)20-10-6-5-9-19(20)24(31)27-22(23(26)30)18-7-3-2-4-8-18/h2-4,7-8,11-12,19-20,22H,5-6,9-10,13-16H2,1H3,(H2,26,30)(H,27,31)/t19-,20-,22+/m1/s1
InChIKeyZMHHAMKGIHDKNG-SJBKTWHCSA-N
MW468.62 g/mol
LogP2.72
Rot. Bonds6

About trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 59992021) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
PubChem CID59992021
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN([C@@H]3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)s1
InChIInChI=1S/C25H32N4O3S/c1-17-11-12-21(33-17)25(32)29-15-13-28(14-16-29)20-10-6-5-9-19(20)24(31)27-22(23(26)30)18-7-3-2-4-8-18/h2-4,7-8,11-12,19-20,22H,5-6,9-10,13-16H2,1H3,(H2,26,30)(H,27,31)/t19-,20-,22+/m1/s1
InChIKeyZMHHAMKGIHDKNG-SJBKTWHCSA-N
XLogP2.72
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide
CID 10303894
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 10281234
N-[1-[[(2R)-1-oxo-3-phenyl-1-(3-thiomorpholin-4-ylpropylamino)propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625950
N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626108
N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626110
N-[1-[[(2R)-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 44434191
N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
N-[2-(dimethylamino)-2-phenylethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786487
5-methyl-N-[2-oxo-2-(3-phenylpropylamino)ethyl]thiophene-2-carboxamide
CID 4787702
N-(2-{[2-(4-methylphenyl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide
CID 5127938
N-[1-(2,4-difluorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 16281807

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide (CID 59992021) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide is Cc1ccc(C(=O)N2CCN([C@@H]3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)s1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is ZMHHAMKGIHDKNG-SJBKTWHCSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-17-11-12-21(33-17)25(32)29-15-13-28(14-16-29)20-10-6-5-9-19(20)24(31)27-22(23(26)30)18-7-3-2-4-8-18/h2-4,7-8,11-12,19-20,22H,5-6,9-10,13-16H2,1H3,(H2,26,30)(H,27,31)/t19-,20-,22+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59992021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).