N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide

C23H22N4OS — CID 23093836

IUPACN-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccnc2SCc2ccnc(C#N)c2)cc1
InChIInChI=1S/C23H22N4OS/c1-23(2,3)17-6-8-18(9-7-17)27-21(28)20-5-4-11-26-22(20)29-15-16-10-12-25-19(13-16)14-24/h4-13H,15H2,1-3H3,(H,27,28)
InChIKeyQDTBWGUCTPQUMS-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.19
Rot. Bonds5

About N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide

N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 23093836) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID23093836
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccnc2SCc2ccnc(C#N)c2)cc1
InChIInChI=1S/C23H22N4OS/c1-23(2,3)17-6-8-18(9-7-17)27-21(28)20-5-4-11-26-22(20)29-15-16-10-12-25-19(13-16)14-24/h4-13H,15H2,1-3H3,(H,27,28)
InChIKeyQDTBWGUCTPQUMS-UHFFFAOYSA-N
XLogP5.19
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63884637
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10458018
4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]pyridine-2-carboxylic acid
CID 23093762
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 23151116
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23151100
2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11466748
N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11315303
N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23150982
4-[(3-amino-2-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881758
N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 23093889
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (CID 23093836) is N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cccnc2SCc2ccnc(C#N)c2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is QDTBWGUCTPQUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-23(2,3)17-6-8-18(9-7-17)27-21(28)20-5-4-11-26-22(20)29-15-16-10-12-25-19(13-16)14-24/h4-13H,15H2,1-3H3,(H,27,28).
What are the key properties of N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 23093836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).