N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide

C26H33N5O2S — CID 126153866

IUPACN-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C26H33N5O2S/c1-7-31-24(23(16(2)3)28-25(33)20-13-11-17(4)12-14-20)29-30-26(31)34-15-22(32)27-21-10-8-9-18(5)19(21)6/h8-14,16,23H,7,15H2,1-6H3,(H,27,32)(H,28,33)/t23-/m1/s1
InChIKeyMXMPLZQWVVVNOJ-HSZRJFAPSA-N
MW479.65 g/mol
LogP5.08
Rot. Bonds9

About N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide

N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 126153866) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID126153866
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC NameN-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C26H33N5O2S/c1-7-31-24(23(16(2)3)28-25(33)20-13-11-17(4)12-14-20)29-30-26(31)34-15-22(32)27-21-10-8-9-18(5)19(21)6/h8-14,16,23H,7,15H2,1-6H3,(H,27,32)(H,28,33)/t23-/m1/s1
InChIKeyMXMPLZQWVVVNOJ-HSZRJFAPSA-N
XLogP5.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 124548161
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126145020
N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 124552001
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157415
3,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356356
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126144767
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126365195
N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126360726
N-[1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3468923
3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126349147
N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126363055
N-[(1R)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126358062

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (CID 126153866) is N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is MXMPLZQWVVVNOJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-7-31-24(23(16(2)3)28-25(33)20-13-11-17(4)12-14-20)29-30-26(31)34-15-22(32)27-21-10-8-9-18(5)19(21)6/h8-14,16,23H,7,15H2,1-6H3,(H,27,32)(H,28,33)/t23-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 479.65 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 126153866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).