N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C24H28N6OS — CID 24619093

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1C1CC1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N6OS/c31-23(17-32-24-27-25-18-30(24)22-10-11-22)26-20-6-8-21(9-7-20)29-14-12-28(13-15-29)16-19-4-2-1-3-5-19/h1-9,18,22H,10-17H2,(H,26,31)
InChIKeyYUEZTEXZAOPPCW-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.67
Rot. Bonds8

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24619093) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24619093
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1C1CC1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N6OS/c31-23(17-32-24-27-25-18-30(24)22-10-11-22)26-20-6-8-21(9-7-20)29-14-12-28(13-15-29)16-19-4-2-1-3-5-19/h1-9,18,22H,10-17H2,(H,26,31)
InChIKeyYUEZTEXZAOPPCW-UHFFFAOYSA-N
XLogP3.67
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.67
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-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537706
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 51579867
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 16619728
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 16581126
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 51297535
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 30499440
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5026538
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
N-[4-[4-(4-benzylpiperazin-1-yl)anilino]-4-oxobutyl]cyclopropanecarboxamide
CID 55649863
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27292622
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 24622977
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 30560333

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24619093) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nncn1C1CC1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YUEZTEXZAOPPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c31-23(17-32-24-27-25-18-30(24)22-10-11-22)26-20-6-8-21(9-7-20)29-14-12-28(13-15-29)16-19-4-2-1-3-5-19/h1-9,18,22H,10-17H2,(H,26,31).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 448.60 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24619093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).