3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H29Cl2N5O2S — CID 41019671

IUPAC3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H29Cl2N5O2S/c1-3-29-19(10-11-25-21(31)15-8-9-16(23)17(24)12-15)27-28-22(29)32-13-20(30)26-18-7-5-4-6-14(18)2/h8-9,12,14,18H,3-7,10-11,13H2,1-2H3,(H,25,31)(H,26,30)/t14-,18-/m0/s1
InChIKeyCVMKWRWIHLSURO-KSSFIOAISA-N
MW498.48 g/mol
LogP4.36
Rot. Bonds9

About 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 41019671) has the molecular formula C22H29Cl2N5O2S and a molecular weight of 498.48 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID41019671
Molecular FormulaC22H29Cl2N5O2S
Molecular Weight498.48 g/mol
Exact Mass497.14
IUPAC Name3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H29Cl2N5O2S/c1-3-29-19(10-11-25-21(31)15-8-9-16(23)17(24)12-15)27-28-22(29)32-13-20(30)26-18-7-5-4-6-14(18)2/h8-9,12,14,18H,3-7,10-11,13H2,1-2H3,(H,25,31)(H,26,30)/t14-,18-/m0/s1
InChIKeyCVMKWRWIHLSURO-KSSFIOAISA-N
XLogP4.36
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Related Compounds

4-chloro-N-[2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495416
3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3630537
3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4235217
3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3894381
N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126058010
3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368150
3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368151
3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3948204
3,4-dichloro-N-[2-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3994457
2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3960173
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126332825
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 126345515

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 41019671) is 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is CVMKWRWIHLSURO-KSSFIOAISA-N. The full InChI is InChI=1S/C22H29Cl2N5O2S/c1-3-29-19(10-11-25-21(31)15-8-9-16(23)17(24)12-15)27-28-22(29)32-13-20(30)26-18-7-5-4-6-14(18)2/h8-9,12,14,18H,3-7,10-11,13H2,1-2H3,(H,25,31)(H,26,30)/t14-,18-/m0/s1.
What are the key properties of 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 498.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 41019671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).