N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

C25H31N5O2S — CID 1021726

IUPACN-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C25H31N5O2S/c1-7-30-23(19(6)26-24(32)20-10-8-9-15(2)13-20)28-29-25(30)33-14-21(31)27-22-17(4)11-16(3)12-18(22)5/h8-13,19H,7,14H2,1-6H3,(H,26,32)(H,27,31)/t19-/m1/s1
InChIKeyFWKHKGRFRANNHR-LJQANCHMSA-N
MW465.62 g/mol
LogP4.75
Rot. Bonds8

About N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 1021726) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
PubChem CID1021726
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C25H31N5O2S/c1-7-30-23(19(6)26-24(32)20-10-8-9-15(2)13-20)28-29-25(30)33-14-21(31)27-22-17(4)11-16(3)12-18(22)5/h8-13,19H,7,14H2,1-6H3,(H,26,32)(H,27,31)/t19-/m1/s1
InChIKeyFWKHKGRFRANNHR-LJQANCHMSA-N
XLogP4.75
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126138030
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-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126132037
N-[(1S)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136437
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-chloro-3-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 41245232
propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126135126
N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126142354
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-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126360392

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The IUPAC name of 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) is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)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-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The InChIKey is FWKHKGRFRANNHR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-7-30-23(19(6)26-24(32)20-10-8-9-15(2)13-20)28-29-25(30)33-14-21(31)27-22-17(4)11-16(3)12-18(22)5/h8-13,19H,7,14H2,1-6H3,(H,26,32)(H,27,31)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 465.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 1021726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).