N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H26N6O2S — CID 3325325

IUPACN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3nncn3C)cc2)CC1
InChIInChI=1S/C19H26N6O2S/c1-14(2)18(27)25-10-8-24(9-11-25)16-6-4-15(5-7-16)21-17(26)12-28-19-22-20-13-23(19)3/h4-7,13-14H,8-12H2,1-3H3,(H,21,26)
InChIKeyNRBXLOBTRFUWHN-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.85
Rot. Bonds6

About N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3325325) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3325325
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC NameN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3nncn3C)cc2)CC1
InChIInChI=1S/C19H26N6O2S/c1-14(2)18(27)25-10-8-24(9-11-25)16-6-4-15(5-7-16)21-17(26)12-28-19-22-20-13-23(19)3/h4-7,13-14H,8-12H2,1-3H3,(H,21,26)
InChIKeyNRBXLOBTRFUWHN-UHFFFAOYSA-N
XLogP1.85
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5026538
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 3602661
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 772363
2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7894502
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 4587992
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2336442
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide
CID 9090007
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 18196358
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3912516
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 51172052

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3325325) is N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3nncn3C)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NRBXLOBTRFUWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-14(2)18(27)25-10-8-24(9-11-25)16-6-4-15(5-7-16)21-17(26)12-28-19-22-20-13-23(19)3/h4-7,13-14H,8-12H2,1-3H3,(H,21,26).
What are the key properties of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 402.52 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3325325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).