N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

C26H32N6O2S — CID 40817209

IUPACN-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C26H32N6O2S/c1-4-32-24(20(3)27-25(34)21-10-8-9-19(2)17-21)28-29-26(32)35-18-23(33)31-15-13-30(14-16-31)22-11-6-5-7-12-22/h5-12,17,20H,4,13-16,18H2,1-3H3,(H,27,34)/t20-/m1/s1
InChIKeyLQSJVSOGTKNXII-HXUWFJFHSA-N
MW492.65 g/mol
LogP3.54
Rot. Bonds8

About N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 40817209) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
PubChem CID40817209
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC NameN-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C26H32N6O2S/c1-4-32-24(20(3)27-25(34)21-10-8-9-19(2)17-21)28-29-26(32)35-18-23(33)31-15-13-30(14-16-31)22-11-6-5-7-12-22/h5-12,17,20H,4,13-16,18H2,1-3H3,(H,27,34)/t20-/m1/s1
InChIKeyLQSJVSOGTKNXII-HXUWFJFHSA-N
XLogP3.54
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40814429
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126363782
4-[[2-[[4-ethyl-5-[(1S)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2194515
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 1021726
N-[(1S)-1-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990077
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126143157
N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 7323781
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136445
N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126129103
N-[(1S)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136437
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126138030
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 40817209) is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The InChIKey is LQSJVSOGTKNXII-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-4-32-24(20(3)27-25(34)21-10-8-9-19(2)17-21)28-29-26(32)35-18-23(33)31-15-13-30(14-16-31)22-11-6-5-7-12-22/h5-12,17,20H,4,13-16,18H2,1-3H3,(H,27,34)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 492.65 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 40817209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).