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

C25H31N5O2S — CID 126060181

IUPACN-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)C(C)C)c1
InChIInChI=1S/C25H31N5O2S/c1-15(2)22(27-24(32)19-9-7-8-16(3)12-19)23-28-29-25(30(23)6)33-14-21(31)26-20-13-17(4)10-11-18(20)5/h7-13,15,22H,14H2,1-6H3,(H,26,31)(H,27,32)/t22-/m1/s1
InChIKeyHSBLLISFBJMOAK-JOCHJYFZSA-N
MW465.62 g/mol
LogP4.60
Rot. Bonds8

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

N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (PubChem CID 126060181) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
PubChem CID126060181
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)C(C)C)c1
InChIInChI=1S/C25H31N5O2S/c1-15(2)22(27-24(32)19-9-7-8-16(3)12-19)23-28-29-25(30(23)6)33-14-21(31)26-20-13-17(4)10-11-18(20)5/h7-13,15,22H,14H2,1-6H3,(H,26,31)(H,27,32)/t22-/m1/s1
InChIKeyHSBLLISFBJMOAK-JOCHJYFZSA-N
XLogP4.60
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 ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124525899
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126063156
N-[1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 4138074
N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126067723
N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126060944
N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126062117
N-[1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 2945843
N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126065501
N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126168628
N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126150301
3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126332979
N-[(1R)-1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126158817

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (CID 126060181) is N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)C(C)C)c1.
What is the InChIKey of N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
The InChIKey is HSBLLISFBJMOAK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-15(2)22(27-24(32)19-9-7-8-16(3)12-19)23-28-29-25(30(23)6)33-14-21(31)26-20-13-17(4)10-11-18(20)5/h7-13,15,22H,14H2,1-6H3,(H,26,31)(H,27,32)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide has a molecular weight of 465.62 g/mol, XLogP of 4.60, 8 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-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is sourced from PubChem (CID 126060181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).