N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H28FN5O2S — CID 36700352

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)cc1F
InChIInChI=1S/C20H28FN5O2S/c1-14(2)12-26-19(25-6-8-28-9-7-25)23-24-20(26)29-13-18(27)22-11-16-5-4-15(3)17(21)10-16/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,22,27)
InChIKeyXAVYIHPTCYLHPV-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.63
Rot. Bonds8

About N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 36700352) has the molecular formula C20H28FN5O2S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID36700352
Molecular FormulaC20H28FN5O2S
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)cc1F
InChIInChI=1S/C20H28FN5O2S/c1-14(2)12-26-19(25-6-8-28-9-7-25)23-24-20(26)29-13-18(27)22-11-16-5-4-15(3)17(21)10-16/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,22,27)
InChIKeyXAVYIHPTCYLHPV-UHFFFAOYSA-N
XLogP2.63
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 9378865
N-(3,5-difluorophenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18128376
N-(3,3-dimethylbutyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 87019019
N,N-dimethyl-2-[[2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 9378877
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 8838270
(2R)-N-ethyl-2-[[2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
CID 9378870
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24524147
N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55392863
N-(dicyclopropylmethyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34261189
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 8838297
1-(3,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 60604515
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 18199509

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 36700352) is N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XAVYIHPTCYLHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O2S/c1-14(2)12-26-19(25-6-8-28-9-7-25)23-24-20(26)29-13-18(27)22-11-16-5-4-15(3)17(21)10-16/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,22,27).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 421.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 36700352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).