methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate

C22H29N3O5S — CID 167321837

IUPACmethyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCC(O)(c2cccc(OC)c2)C(CN(C)C)C1
InChIInChI=1S/C22H29N3O5S/c1-24(2)13-16-14-25(21(27)23-18-8-11-31-19(18)20(26)30-4)10-9-22(16,28)15-6-5-7-17(12-15)29-3/h5-8,11-12,16,28H,9-10,13-14H2,1-4H3,(H,23,27)
InChIKeyUDJUZWGTKHRWRY-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.85
Rot. Bonds6

About methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 167321837) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID167321837
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Namemethyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCC(O)(c2cccc(OC)c2)C(CN(C)C)C1
InChIInChI=1S/C22H29N3O5S/c1-24(2)13-16-14-25(21(27)23-18-8-11-31-19(18)20(26)30-4)10-9-22(16,28)15-6-5-7-17(12-15)29-3/h5-8,11-12,16,28H,9-10,13-14H2,1-4H3,(H,23,27)
InChIKeyUDJUZWGTKHRWRY-UHFFFAOYSA-N
XLogP2.85
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide
CID 156703404
(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
methyl 3-[[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17087369
1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177290468
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 methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate (CID 167321837) is methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCC(O)(c2cccc(OC)c2)C(CN(C)C)C1.
What is the InChIKey of methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is UDJUZWGTKHRWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-24(2)13-16-14-25(21(27)23-18-8-11-31-19(18)20(26)30-4)10-9-22(16,28)15-6-5-7-17(12-15)29-3/h5-8,11-12,16,28H,9-10,13-14H2,1-4H3,(H,23,27).
What are the key properties of methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 167321837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).