N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide

C31H31N7O3S — CID 162468454

IUPACN-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCCN(Cc1ccccc1)c1cc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc(-c2ccccc2-c2nn[nH]n2)n1
InChIInChI=1S/C31H31N7O3S/c1-3-17-38(21-23-9-5-4-6-10-23)29-20-24(32-30(39)18-22-13-15-25(16-14-22)42(2,40)41)19-28(33-29)26-11-7-8-12-27(26)31-34-36-37-35-31/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,32,33,39)(H,34,35,36,37)
InChIKeyHOGBUQJPGMVBEV-UHFFFAOYSA-N
MW581.70 g/mol
LogP4.93
Rot. Bonds11

About N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide

N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 162468454) has the molecular formula C31H31N7O3S and a molecular weight of 581.70 g/mol. Its IUPAC name is N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID162468454
Molecular FormulaC31H31N7O3S
Molecular Weight581.70 g/mol
Exact Mass581.22
IUPAC NameN-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCCN(Cc1ccccc1)c1cc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc(-c2ccccc2-c2nn[nH]n2)n1
InChIInChI=1S/C31H31N7O3S/c1-3-17-38(21-23-9-5-4-6-10-23)29-20-24(32-30(39)18-22-13-15-25(16-14-22)42(2,40)41)19-28(33-29)26-11-7-8-12-27(26)31-34-36-37-35-31/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,32,33,39)(H,34,35,36,37)
InChIKeyHOGBUQJPGMVBEV-UHFFFAOYSA-N
XLogP4.93
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylphenyl)acetamide
CID 146310815
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-morpholin-4-ylacetamide
CID 162468447
1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea
CID 162468395
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide
CID 162468411
2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide
CID 146320680
1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea
CID 162468387
1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162468420
N,N-dibenzyl-4-nitro-6-[2-(2H-tetrazol-5-yl)phenyl]pyridin-2-amine
CID 146310760
N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide
CID 146320702
4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid
CID 162468399
1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea
CID 146310767
2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile
CID 162468448

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide (CID 162468454) is N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide is CCCN(Cc1ccccc1)c1cc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc(-c2ccccc2-c2nn[nH]n2)n1.
What is the InChIKey of N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is HOGBUQJPGMVBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3S/c1-3-17-38(21-23-9-5-4-6-10-23)29-20-24(32-30(39)18-22-13-15-25(16-14-22)42(2,40)41)19-28(33-29)26-11-7-8-12-27(26)31-34-36-37-35-31/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,32,33,39)(H,34,35,36,37).
What are the key properties of N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide?
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 581.70 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 162468454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).