(2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide

C21H29N5O2S — CID 8843036

IUPAC(2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O2S/c1-3-22-20(28)15(2)23-18(27)14-29-21-24-19(16-10-6-4-7-11-16)26(25-21)17-12-8-5-9-13-17/h5,8-9,12-13,15-16H,3-4,6-7,10-11,14H2,1-2H3,(H,22,28)(H,23,27)/t15-/m1/s1
InChIKeyRNMRUUAYHREDOD-OAHLLOKOSA-N
MW415.56 g/mol
LogP3.05
Rot. Bonds8

About (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide

(2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide (PubChem CID 8843036) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide
PubChem CID8843036
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name(2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O2S/c1-3-22-20(28)15(2)23-18(27)14-29-21-24-19(16-10-6-4-7-11-16)26(25-21)17-12-8-5-9-13-17/h5,8-9,12-13,15-16H,3-4,6-7,10-11,14H2,1-2H3,(H,22,28)(H,23,27)/t15-/m1/s1
InChIKeyRNMRUUAYHREDOD-OAHLLOKOSA-N
XLogP3.05
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 8014391
2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 4814580
methyl (2R)-2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8806076
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8806077
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8806083
ethyl N-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 7420493
N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8635578
2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-propylacetamide
CID 9291637
2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4545160
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4798630
(2R)-N-ethyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
CID 8848686
2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2394833

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide?
The IUPAC name of (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide (CID 8843036) is (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide is CCNC(=O)[C@@H](C)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1.
What is the InChIKey of (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide?
The InChIKey is RNMRUUAYHREDOD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-22-20(28)15(2)23-18(27)14-29-21-24-19(16-10-6-4-7-11-16)26(25-21)17-12-8-5-9-13-17/h5,8-9,12-13,15-16H,3-4,6-7,10-11,14H2,1-2H3,(H,22,28)(H,23,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide?
(2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide has a molecular weight of 415.56 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 8843036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).