5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide

C36H47N3O2S — CID 143233487

IUPAC5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)cc2)C2CCN(CCC(C)C)CC2)s1
InChIInChI=1S/C36H47N3O2S/c1-26(2)15-20-37-21-18-33(19-22-37)39(36(41)34-14-5-28(4)42-34)25-29-6-8-30(9-7-29)31-10-12-32(13-11-31)35(40)38-23-16-27(3)17-24-38/h5-14,26-27,33H,15-25H2,1-4H3
InChIKeyGEUUVVAYYJSVPE-UHFFFAOYSA-N
MW585.86 g/mol
LogP7.75
Rot. Bonds9

About 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide

5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 143233487) has the molecular formula C36H47N3O2S and a molecular weight of 585.86 g/mol. Its IUPAC name is 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID143233487
Molecular FormulaC36H47N3O2S
Molecular Weight585.86 g/mol
Exact Mass585.34
IUPAC Name5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)cc2)C2CCN(CCC(C)C)CC2)s1
InChIInChI=1S/C36H47N3O2S/c1-26(2)15-20-37-21-18-33(19-22-37)39(36(41)34-14-5-28(4)42-34)25-29-6-8-30(9-7-29)31-10-12-32(13-11-31)35(40)38-23-16-27(3)17-24-38/h5-14,26-27,33H,15-25H2,1-4H3
InChIKeyGEUUVVAYYJSVPE-UHFFFAOYSA-N
XLogP7.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.86
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 11685968
N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide
CID 11542194
N-(1-ethylpiperidin-4-yl)-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 59688900
N-cyclopropyl-5-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 33351813
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
N,4-dimethyl-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide
CID 143233555
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-methylthiophene-2-carboxamide
CID 78814368
4-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide
CID 143233457
N-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]pyridine-2-carboxamide
CID 143233493
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
2-(4-methylpiperidin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 43228150
N-[(4-methylphenyl)methyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044864

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide (CID 143233487) is 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide is Cc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)cc2)C2CCN(CCC(C)C)CC2)s1.
What is the InChIKey of 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is GEUUVVAYYJSVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O2S/c1-26(2)15-20-37-21-18-33(19-22-37)39(36(41)34-14-5-28(4)42-34)25-29-6-8-30(9-7-29)31-10-12-32(13-11-31)35(40)38-23-16-27(3)17-24-38/h5-14,26-27,33H,15-25H2,1-4H3.
What are the key properties of 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?
5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 585.86 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 143233487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).