N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C27H29N7OS — CID 24635310

IUPACN-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C27H29N7OS/c1-20-17-23(33-15-13-32(2)14-16-33)10-11-24(20)29-25(35)19-36-27-31-30-26(21-7-6-12-28-18-21)34(27)22-8-4-3-5-9-22/h3-12,17-18H,13-16,19H2,1-2H3,(H,29,35)
InChIKeyOXLOJQHCTRUTKI-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.12
Rot. Bonds7

About N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24635310) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24635310
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC NameN-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C27H29N7OS/c1-20-17-23(33-15-13-32(2)14-16-33)10-11-24(20)29-25(35)19-36-27-31-30-26(21-7-6-12-28-18-21)34(27)22-8-4-3-5-9-22/h3-12,17-18H,13-16,19H2,1-2H3,(H,29,35)
InChIKeyOXLOJQHCTRUTKI-UHFFFAOYSA-N
XLogP4.12
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2540246
2-[[4-(4-chloro-3-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1241643
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 24659285
N-(3,4-dimethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5113121
N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55643635
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3144783
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 51135523
2-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 22108325
N-(2-benzyl-5-methylpyrazol-3-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55551730
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3952151
N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3890080

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24635310) is N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1.
What is the InChIKey of N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OXLOJQHCTRUTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-20-17-23(33-15-13-32(2)14-16-33)10-11-24(20)29-25(35)19-36-27-31-30-26(21-7-6-12-28-18-21)34(27)22-8-4-3-5-9-22/h3-12,17-18H,13-16,19H2,1-2H3,(H,29,35).
What are the key properties of N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 499.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24635310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).