N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H25N5OS — CID 40740868

IUPACN-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccc(CC)cc2)nnc1-c1cccnc1
InChIInChI=1S/C22H25N5OS/c1-4-13-27-21(19-7-6-12-23-14-19)25-26-22(27)29-15-20(28)24-16(3)18-10-8-17(5-2)9-11-18/h4,6-12,14,16H,1,5,13,15H2,2-3H3,(H,24,28)/t16-/m1/s1
InChIKeyYOVMUAYIBBRRBJ-MRXNPFEDSA-N
MW407.54 g/mol
LogP4.06
Rot. Bonds9

About N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40740868) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID40740868
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccc(CC)cc2)nnc1-c1cccnc1
InChIInChI=1S/C22H25N5OS/c1-4-13-27-21(19-7-6-12-23-14-19)25-26-22(27)29-15-20(28)24-16(3)18-10-8-17(5-2)9-11-18/h4,6-12,14,16H,1,5,13,15H2,2-3H3,(H,24,28)/t16-/m1/s1
InChIKeyYOVMUAYIBBRRBJ-MRXNPFEDSA-N
XLogP4.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1315316
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17480928
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 55323661
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2206741
2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6469495
N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3388663
N-pentan-3-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602694
1-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2711987
N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3604082
N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17415790
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40939474

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40740868) is N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)N[C@H](C)c2ccc(CC)cc2)nnc1-c1cccnc1.
What is the InChIKey of N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YOVMUAYIBBRRBJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-4-13-27-21(19-7-6-12-23-14-19)25-26-22(27)29-15-20(28)24-16(3)18-10-8-17(5-2)9-11-18/h4,6-12,14,16H,1,5,13,15H2,2-3H3,(H,24,28)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40740868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).