1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H25FN6O3S — CID 167928961

IUPAC1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-n2c(C)nnc2SCC(=O)N2CCCN(C(=O)c3cc(F)c[nH]3)CC2)c1
InChIInChI=1S/C22H25FN6O3S/c1-15-25-26-22(29(15)17-5-3-6-18(12-17)32-2)33-14-20(30)27-7-4-8-28(10-9-27)21(31)19-11-16(23)13-24-19/h3,5-6,11-13,24H,4,7-10,14H2,1-2H3
InChIKeyIIKQJFTXLADICT-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 167928961) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID167928961
Molecular FormulaC22H25FN6O3S
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC Name1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-n2c(C)nnc2SCC(=O)N2CCCN(C(=O)c3cc(F)c[nH]3)CC2)c1
InChIInChI=1S/C22H25FN6O3S/c1-15-25-26-22(29(15)17-5-3-6-18(12-17)32-2)33-14-20(30)27-7-4-8-28(10-9-27)21(31)19-11-16(23)13-24-19/h3,5-6,11-13,24H,4,7-10,14H2,1-2H3
InChIKeyIIKQJFTXLADICT-UHFFFAOYSA-N
XLogP2.52
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 139012522
2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456090
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 86899986
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112843674
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524
1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78774047
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 30010182
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943
N-[(3-methoxyphenyl)methyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18083219
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917621

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 167928961) is 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(-n2c(C)nnc2SCC(=O)N2CCCN(C(=O)c3cc(F)c[nH]3)CC2)c1.
What is the InChIKey of 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is IIKQJFTXLADICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3S/c1-15-25-26-22(29(15)17-5-3-6-18(12-17)32-2)33-14-20(30)27-7-4-8-28(10-9-27)21(31)19-11-16(23)13-24-19/h3,5-6,11-13,24H,4,7-10,14H2,1-2H3.
What are the key properties of 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 472.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 167928961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).