[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid

C27H31N3O3S — CID 69448861

IUPAC[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CSc3ccc(C(N)=O)cc3)c(C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C27H31N3O3S/c1-16(2)13-24-22(14-29-27(32)33)25(19-7-5-17(3)6-8-19)23(18(4)30-24)15-34-21-11-9-20(10-12-21)26(28)31/h5-12,16,29H,13-15H2,1-4H3,(H2,28,31)(H,32,33)
InChIKeyQPDZWEAUBXAPEB-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.72
Rot. Bonds9

About [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid

[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (PubChem CID 69448861) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
PubChem CID69448861
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CSc3ccc(C(N)=O)cc3)c(C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C27H31N3O3S/c1-16(2)13-24-22(14-29-27(32)33)25(19-7-5-17(3)6-8-19)23(18(4)30-24)15-34-21-11-9-20(10-12-21)26(28)31/h5-12,16,29H,13-15H2,1-4H3,(H2,28,31)(H,32,33)
InChIKeyQPDZWEAUBXAPEB-UHFFFAOYSA-N
XLogP5.72
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid with MolForge

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Related Compounds

[5-(carbamoylamino)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69446209
4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride
CID 174497542
tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate
CID 175245904
methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate
CID 69448811
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride
CID 174497374
[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid
CID 68916260
[5-(2-amino-2-oxoethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 69443424
4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 174512400
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
CID 86610841
[5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69448785
2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide
CID 69445898

Frequently Asked Questions

What is the IUPAC name of [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (CID 69448861) is [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is Cc1ccc(-c2c(CSc3ccc(C(N)=O)cc3)c(C)nc(CC(C)C)c2CNC(=O)O)cc1.
What is the InChIKey of [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The InChIKey is QPDZWEAUBXAPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-16(2)13-24-22(14-29-27(32)33)25(19-7-5-17(3)6-8-19)23(18(4)30-24)15-34-21-11-9-20(10-12-21)26(28)31/h5-12,16,29H,13-15H2,1-4H3,(H2,28,31)(H,32,33).
What are the key properties of [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid has a molecular weight of 477.63 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 69448861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).