3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide

C20H27N3O3S — CID 156703404

IUPAC3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide
SMILESCOc1cccc(C2(O)CCN(C(=O)Nc3cccs3)CC2CN(C)C)c1
InChIInChI=1S/C20H27N3O3S/c1-22(2)13-16-14-23(19(24)21-18-8-5-11-27-18)10-9-20(16,25)15-6-4-7-17(12-15)26-3/h4-8,11-12,16,25H,9-10,13-14H2,1-3H3,(H,21,24)
InChIKeyYMBKXKHSGFAKSM-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.06
Rot. Bonds5

About 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide

3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide (PubChem CID 156703404) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide
PubChem CID156703404
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide
SMILESCOc1cccc(C2(O)CCN(C(=O)Nc3cccs3)CC2CN(C)C)c1
InChIInChI=1S/C20H27N3O3S/c1-22(2)13-16-14-23(19(24)21-18-8-5-11-27-18)10-9-20(16,25)15-6-4-7-17(12-15)26-3/h4-8,11-12,16,25H,9-10,13-14H2,1-3H3,(H,21,24)
InChIKeyYMBKXKHSGFAKSM-UHFFFAOYSA-N
XLogP3.06
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
CID 167321837
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride
CID 175354806
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480
1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
CID 175119456
2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
CID 175137147
1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177290468
2-[(3-methoxyphenyl)methyl]-N-thiophen-2-ylmorpholine-4-carboxamide
CID 45204776
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide?
The IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide (CID 156703404) is 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide is COc1cccc(C2(O)CCN(C(=O)Nc3cccs3)CC2CN(C)C)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide?
The InChIKey is YMBKXKHSGFAKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-22(2)13-16-14-23(19(24)21-18-8-5-11-27-18)10-9-20(16,25)15-6-4-7-17(12-15)26-3/h4-8,11-12,16,25H,9-10,13-14H2,1-3H3,(H,21,24).
What are the key properties of 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide?
3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 156703404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).