2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

C25H24N6O2S — CID 1439413

IUPAC2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2C)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C25H24N6O2S/c1-16-6-4-5-7-20(16)24(33)27-19-8-9-21(17(2)14-19)28-22(32)15-34-25-30-29-23(31(25)3)18-10-12-26-13-11-18/h4-14H,15H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyDFNTVZBYGYDAEN-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.48
Rot. Bonds7

About 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (PubChem CID 1439413) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
PubChem CID1439413
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2C)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C25H24N6O2S/c1-16-6-4-5-7-20(16)24(33)27-19-8-9-21(17(2)14-19)28-22(32)15-34-25-30-29-23(31(25)3)18-10-12-26-13-11-18/h4-14H,15H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyDFNTVZBYGYDAEN-UHFFFAOYSA-N
XLogP4.48
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439404
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439411
2-chloro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439376
2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 21212404
N-(4-bromo-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694808
N-(4-chloro-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6460202
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391
N-(2-benzylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7894986
N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541573
N-[3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3910498
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4500902
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (CID 1439413) is 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is Cc1cc(NC(=O)c2ccccc2C)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1C.
What is the InChIKey of 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The InChIKey is DFNTVZBYGYDAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-16-6-4-5-7-20(16)24(33)27-19-8-9-21(17(2)14-19)28-22(32)15-34-25-30-29-23(31(25)3)18-10-12-26-13-11-18/h4-14H,15H2,1-3H3,(H,27,33)(H,28,32).
What are the key properties of 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide has a molecular weight of 472.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 1439413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).