N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide

C26H31N3OS — CID 42864225

IUPACN-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccnc1)CC1CN(Cc2sccc2C)CC1c1ccc(C)cc1
InChIInChI=1S/C26H31N3OS/c1-19-6-8-23(9-7-19)25-17-28(18-26-20(2)10-12-31-26)15-24(25)16-29(21(3)30)14-22-5-4-11-27-13-22/h4-13,24-25H,14-18H2,1-3H3
InChIKeyVBKULNGQEZVEBV-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.02
Rot. Bonds7

About N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide

N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42864225) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID42864225
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC NameN-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccnc1)CC1CN(Cc2sccc2C)CC1c1ccc(C)cc1
InChIInChI=1S/C26H31N3OS/c1-19-6-8-23(9-7-19)25-17-28(18-26-20(2)10-12-31-26)15-24(25)16-29(21(3)30)14-22-5-4-11-27-13-22/h4-13,24-25H,14-18H2,1-3H3
InChIKeyVBKULNGQEZVEBV-UHFFFAOYSA-N
XLogP5.02
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42864220
N-(2-methoxyethyl)-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 42870028
N-[[1-benzyl-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(pyridin-3-ylmethyl)acetamide
CID 42863609
N-[(3R,4S)-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 164638014
N-[[4-(3-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071806
N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 42864244
N-(2-methoxyethyl)-N-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 42870024
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(4-methylphenyl)acetamide
CID 113163640
1-cyclopropyl-1-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 119060069
N-(2-methoxyethyl)-N-[[4-(4-methylphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 42870031
N-[[1-benzyl-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 42863585
N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 99730362

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide (CID 42864225) is N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide is CC(=O)N(Cc1cccnc1)CC1CN(Cc2sccc2C)CC1c1ccc(C)cc1.
What is the InChIKey of N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is VBKULNGQEZVEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-19-6-8-23(9-7-19)25-17-28(18-26-20(2)10-12-31-26)15-24(25)16-29(21(3)30)14-22-5-4-11-27-13-22/h4-13,24-25H,14-18H2,1-3H3.
What are the key properties of N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 433.62 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42864225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).