(3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

C27H28N2O2S — CID 26409080

IUPAC(3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
SMILESCc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4ccc(C#CCO)s4)C3)c2)c1
InChIInChI=1S/C27H28N2O2S/c1-20-6-2-7-21(16-20)22-8-3-10-24(17-22)28-27(31)23-9-4-14-29(18-23)19-26-13-12-25(32-26)11-5-15-30/h2-3,6-8,10,12-13,16-17,23,30H,4,9,14-15,18-19H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyUAUKZZTZNZNNSW-QHCPKHFHSA-N
MW444.60 g/mol
LogP4.92
Rot. Bonds5

About (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

(3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide (PubChem CID 26409080) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
PubChem CID26409080
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name(3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
SMILESCc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4ccc(C#CCO)s4)C3)c2)c1
InChIInChI=1S/C27H28N2O2S/c1-20-6-2-7-21(16-20)22-8-3-10-24(17-22)28-27(31)23-9-4-14-29(18-23)19-26-13-12-25(32-26)11-5-15-30/h2-3,6-8,10,12-13,16-17,23,30H,4,9,14-15,18-19H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyUAUKZZTZNZNNSW-QHCPKHFHSA-N
XLogP4.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methylphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
CID 45253222
N-(3,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43919218
N-(4-acetamidophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930027
N-(3,4-dichlorophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930051
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923161
(3S)-N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
CID 42592946
N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
CID 45191889
N-(4-bromo-3-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929970
4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136728331
N-(4-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929907
1-benzyl-N-[3-(phenylcarbamoylamino)phenyl]piperidine-3-carboxamide
CID 47074842
(3S)-1-benzyl-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 93490524

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide (CID 26409080) is (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide is Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4ccc(C#CCO)s4)C3)c2)c1.
What is the InChIKey of (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide?
The InChIKey is UAUKZZTZNZNNSW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-20-6-2-7-21(16-20)22-8-3-10-24(17-22)28-27(31)23-9-4-14-29(18-23)19-26-13-12-25(32-26)11-5-15-30/h2-3,6-8,10,12-13,16-17,23,30H,4,9,14-15,18-19H2,1H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide?
(3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 26409080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).