N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide

C27H32N2OS2 — CID 2061143

IUPACN-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
SMILESCSc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)cc1
InChIInChI=1S/C27H32N2OS2/c1-18-14-16-29(17-15-18)25(21-10-12-23(31-4)13-11-21)24-19(2)20(3)32-27(24)28-26(30)22-8-6-5-7-9-22/h5-13,18,25H,14-17H2,1-4H3,(H,28,30)/t25-/m0/s1
InChIKeySDMSOVBQVRSOOV-VWLOTQADSA-N
MW464.70 g/mol
LogP7.16
Rot. Bonds6

About N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide

N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide (PubChem CID 2061143) has the molecular formula C27H32N2OS2 and a molecular weight of 464.70 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
PubChem CID2061143
Molecular FormulaC27H32N2OS2
Molecular Weight464.70 g/mol
Exact Mass464.20
IUPAC NameN-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
SMILESCSc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)cc1
InChIInChI=1S/C27H32N2OS2/c1-18-14-16-29(17-15-18)25(21-10-12-23(31-4)13-11-21)24-19(2)20(3)32-27(24)28-26(30)22-8-6-5-7-9-22/h5-13,18,25H,14-17H2,1-4H3,(H,28,30)/t25-/m0/s1
InChIKeySDMSOVBQVRSOOV-VWLOTQADSA-N
XLogP7.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 4671767
N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672992
N-[3-[(3-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 5097694
N-[3-[(R)-(3-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061222
N-[3-[(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4673822
N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672709
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[4,5-dimethyl-3-[(R)-(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479067
N-[4,5-dimethyl-3-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 46740101
ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
CID 4128132
N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 98160514
N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide (CID 2061143) is N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide is CSc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)cc1.
What is the InChIKey of N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide?
The InChIKey is SDMSOVBQVRSOOV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2OS2/c1-18-14-16-29(17-15-18)25(21-10-12-23(31-4)13-11-21)24-19(2)20(3)32-27(24)28-26(30)22-8-6-5-7-9-22/h5-13,18,25H,14-17H2,1-4H3,(H,28,30)/t25-/m0/s1.
What are the key properties of N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide?
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide has a molecular weight of 464.70 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 2061143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).