N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide

C29H32N4OS — CID 42276524

IUPACN-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide
SMILESCN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C29H32N4OS/c1-32(29(34)25-14-17-35-21-25)27(18-22-8-4-2-5-9-22)23-12-15-33(16-13-23)20-26-19-30-31-28(26)24-10-6-3-7-11-24/h2-11,14,17,19,21,23,27H,12-13,15-16,18,20H2,1H3,(H,30,31)/t27-/m0/s1
InChIKeyZXOHJYAMSXYIQB-MHZLTWQESA-N
MW484.67 g/mol
LogP5.73
Rot. Bonds8

About N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide

N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide (PubChem CID 42276524) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide
PubChem CID42276524
Molecular FormulaC29H32N4OS
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC NameN-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide
SMILESCN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C29H32N4OS/c1-32(29(34)25-14-17-35-21-25)27(18-22-8-4-2-5-9-22)23-12-15-33(16-13-23)20-26-19-30-31-28(26)24-10-6-3-7-11-24/h2-11,14,17,19,21,23,27H,12-13,15-16,18,20H2,1H3,(H,30,31)/t27-/m0/s1
InChIKeyZXOHJYAMSXYIQB-MHZLTWQESA-N
XLogP5.73
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide?
The IUPAC name of N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide (CID 42276524) is N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide is CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1.
What is the InChIKey of N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide?
The InChIKey is ZXOHJYAMSXYIQB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N4OS/c1-32(29(34)25-14-17-35-21-25)27(18-22-8-4-2-5-9-22)23-12-15-33(16-13-23)20-26-19-30-31-28(26)24-10-6-3-7-11-24/h2-11,14,17,19,21,23,27H,12-13,15-16,18,20H2,1H3,(H,30,31)/t27-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide?
N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide has a molecular weight of 484.67 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 42276524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).