N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

C29H29N2O2PS — CID 177019605

IUPACN-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCc2cc(-c3cccc(-c4cccc(P(C)(C)=O)c4)c3)ccn2)ccc1C
InChIInChI=1S/C29H29N2O2PS/c1-20-11-12-25(18-28(20)35-4)29(32)31-19-26-16-24(13-14-30-26)22-8-5-7-21(15-22)23-9-6-10-27(17-23)34(2,3)33/h5-18H,19H2,1-4H3,(H,31,32)
InChIKeyKDKMRKCZDPGETC-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.62
Rot. Bonds7

About N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (PubChem CID 177019605) has the molecular formula C29H29N2O2PS and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
PubChem CID177019605
Molecular FormulaC29H29N2O2PS
Molecular Weight500.60 g/mol
Exact Mass500.17
IUPAC NameN-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCc2cc(-c3cccc(-c4cccc(P(C)(C)=O)c4)c3)ccn2)ccc1C
InChIInChI=1S/C29H29N2O2PS/c1-20-11-12-25(18-28(20)35-4)29(32)31-19-26-16-24(13-14-30-26)22-8-5-7-21(15-22)23-9-6-10-27(17-23)34(2,3)33/h5-18H,19H2,1-4H3,(H,31,32)
InChIKeyKDKMRKCZDPGETC-UHFFFAOYSA-N
XLogP6.62
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid
CID 177019495
N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019493
N-[[4-[3-[6-(dimethylamino)-2-pyridinyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019434
N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019515
N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019310
N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019387
(E)-3-[4-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]prop-2-enoic acid
CID 177019460
N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide
CID 177019469
4-methyl-3-methylsulfinyl-N-[(4-phenyl-2-pyridinyl)methyl]benzamide
CID 177019349
2-[[(3-hydroxy-4-methylbenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324060
N-[[4-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 177019414
4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide
CID 177019345

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The IUPAC name of N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (CID 177019605) is N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.
What is the SMILES notation for N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The canonical SMILES for N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is CSc1cc(C(=O)NCc2cc(-c3cccc(-c4cccc(P(C)(C)=O)c4)c3)ccn2)ccc1C.
What is the InChIKey of N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The InChIKey is KDKMRKCZDPGETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2O2PS/c1-20-11-12-25(18-28(20)35-4)29(32)31-19-26-16-24(13-14-30-26)22-8-5-7-21(15-22)23-9-6-10-27(17-23)34(2,3)33/h5-18H,19H2,1-4H3,(H,31,32).
What are the key properties of N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide has a molecular weight of 500.60 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is sourced from PubChem (CID 177019605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).