N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide

C23H25N3O2S — CID 93242561

IUPACN-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1
InChIInChI=1S/C23H25N3O2S/c1-28-19-11-9-18(10-12-19)26-14-4-6-17(16-26)22(20-7-2-3-13-24-20)25-23(27)21-8-5-15-29-21/h2-3,5,7-13,15,17,22H,4,6,14,16H2,1H3,(H,25,27)/t17-,22-/m0/s1
InChIKeyIELOPBSCEQHMRT-JTSKRJEESA-N
MW407.54 g/mol
LogP4.54
Rot. Bonds6

About N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide

N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide (PubChem CID 93242561) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
PubChem CID93242561
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1
InChIInChI=1S/C23H25N3O2S/c1-28-19-11-9-18(10-12-19)26-14-4-6-17(16-26)22(20-7-2-3-13-24-20)25-23(27)21-8-5-15-29-21/h2-3,5,7-13,15,17,22H,4,6,14,16H2,1H3,(H,25,27)/t17-,22-/m0/s1
InChIKeyIELOPBSCEQHMRT-JTSKRJEESA-N
XLogP4.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
CID 110228619
N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
CID 95795408
N-[(S)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
CID 92601741
N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
CID 95795415
N-[(R)-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
CID 92577202
N-[2-(4-methoxyphenyl)-2-pyridin-2-ylethyl]thiophene-2-carboxamide
CID 16928294
N-[(1R)-1-pyridin-2-ylethyl]thiophene-2-carboxamide
CID 35940231
N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide
CID 95795545
N-[(1R)-2-(diethylamino)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 93199190
N-[[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-phenylacetamide
CID 110228739
N-[(S)-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide
CID 92550202
4-(4-methoxyphenyl)-N'-(thiophene-2-carbonyl)piperazine-1-carbohydrazide
CID 17394875

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide (CID 93242561) is N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide is COc1ccc(N2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1.
What is the InChIKey of N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?
The InChIKey is IELOPBSCEQHMRT-JTSKRJEESA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-28-19-11-9-18(10-12-19)26-14-4-6-17(16-26)22(20-7-2-3-13-24-20)25-23(27)21-8-5-15-29-21/h2-3,5,7-13,15,17,22H,4,6,14,16H2,1H3,(H,25,27)/t17-,22-/m0/s1.
What are the key properties of N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?
N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(3S)-1-(4-methoxyphenyl)piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide is sourced from PubChem (CID 93242561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).