(2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C28H35N5O5S — CID 98419794

IUPAC(2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)n2C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H35N5O5S/c1-17(27(35)30-21-13-11-20(12-14-21)29-18(2)34)39-28-32-31-26(33(28)22-9-7-6-8-10-22)19-15-23(36-3)25(38-5)24(16-19)37-4/h11-17,22H,6-10H2,1-5H3,(H,29,34)(H,30,35)/t17-/m1/s1
InChIKeyNCSMZMFINOEQTI-QGZVFWFLSA-N
MW553.69 g/mol
LogP5.55
Rot. Bonds10

About (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 98419794) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID98419794
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Name(2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)n2C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H35N5O5S/c1-17(27(35)30-21-13-11-20(12-14-21)29-18(2)34)39-28-32-31-26(33(28)22-9-7-6-8-10-22)19-15-23(36-3)25(38-5)24(16-19)37-4/h11-17,22H,6-10H2,1-5H3,(H,29,34)(H,30,35)/t17-/m1/s1
InChIKeyNCSMZMFINOEQTI-QGZVFWFLSA-N
XLogP5.55
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723023
N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42981296
propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42985714
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821937
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4821185
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55488899
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722608
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722609
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 55419356
(2S)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 40956715
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3984663
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4821021

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 98419794) is (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1cc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)n2C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NCSMZMFINOEQTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-17(27(35)30-21-13-11-20(12-14-21)29-18(2)34)39-28-32-31-26(33(28)22-9-7-6-8-10-22)19-15-23(36-3)25(38-5)24(16-19)37-4/h11-17,22H,6-10H2,1-5H3,(H,29,34)(H,30,35)/t17-/m1/s1.
What are the key properties of (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 553.69 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 98419794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).