N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28FN5OS — CID 41298299

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)c1ccccc1-n1c(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)nnc1-c1cccnc1
InChIInChI=1S/C27H28FN5OS/c1-18(2)23-9-5-6-10-24(23)33-26(21-8-7-15-29-16-21)30-31-27(33)35-17-25(34)32(4)19(3)20-11-13-22(28)14-12-20/h5-16,18-19H,17H2,1-4H3/t19-/m0/s1
InChIKeyFTPPDUQYTCXOOW-IBGZPJMESA-N
MW489.62 g/mol
LogP5.90
Rot. Bonds8

About N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41298299) has the molecular formula C27H28FN5OS and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41298299
Molecular FormulaC27H28FN5OS
Molecular Weight489.62 g/mol
Exact Mass489.20
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)c1ccccc1-n1c(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)nnc1-c1cccnc1
InChIInChI=1S/C27H28FN5OS/c1-18(2)23-9-5-6-10-24(23)33-26(21-8-7-15-29-16-21)30-31-27(33)35-17-25(34)32(4)19(3)20-11-13-22(28)14-12-20/h5-16,18-19H,17H2,1-4H3/t19-/m0/s1
InChIKeyFTPPDUQYTCXOOW-IBGZPJMESA-N
XLogP5.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46669081
N-phenyl-N-propan-2-yl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2346902
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41299645
N-(tert-butylcarbamoyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526503
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119154
1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526620
1-(3,4-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526505
1-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3423474
N-(4-hydroxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27913214
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2536368

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41298299) is N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)c1ccccc1-n1c(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)nnc1-c1cccnc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FTPPDUQYTCXOOW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28FN5OS/c1-18(2)23-9-5-6-10-24(23)33-26(21-8-7-15-29-16-21)30-31-27(33)35-17-25(34)32(4)19(3)20-11-13-22(28)14-12-20/h5-16,18-19H,17H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41298299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).