N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C24H30N6OS — CID 55839325

IUPACN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3ccc(CSc4ncn[nH]4)cc3)cc2)CC1
InChIInChI=1S/C24H30N6OS/c1-2-29-11-13-30(14-12-29)16-20-5-3-19(4-6-20)15-25-23(31)22-9-7-21(8-10-22)17-32-24-26-18-27-28-24/h3-10,18H,2,11-17H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyUPSYNRWLCVZBLV-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.16
Rot. Bonds9

About N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 55839325) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID55839325
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3ccc(CSc4ncn[nH]4)cc3)cc2)CC1
InChIInChI=1S/C24H30N6OS/c1-2-29-11-13-30(14-12-29)16-20-5-3-19(4-6-20)15-25-23(31)22-9-7-21(8-10-22)17-32-24-26-18-27-28-24/h3-10,18H,2,11-17H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyUPSYNRWLCVZBLV-UHFFFAOYSA-N
XLogP3.16
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 38621683
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 24596001
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 40810762
N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 119405139
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 120948363
N-propyl-2-[4-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperazin-1-yl]acetamide
CID 55372574
N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119449836
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9108313
N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119049978
2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide
CID 55841102
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 55839325) is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CCN1CCN(Cc2ccc(CNC(=O)c3ccc(CSc4ncn[nH]4)cc3)cc2)CC1.
What is the InChIKey of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is UPSYNRWLCVZBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-2-29-11-13-30(14-12-29)16-20-5-3-19(4-6-20)15-25-23(31)22-9-7-21(8-10-22)17-32-24-26-18-27-28-24/h3-10,18H,2,11-17H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 450.61 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 55839325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).