N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C33H29FN6O3S2 — CID 3644803

IUPACN-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(C)cc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C33H29FN6O3S2/c1-21-5-7-22(8-6-21)28-18-27(29-4-3-17-44-29)38-40(28)31(41)20-45-33-37-36-30(39(33)25-13-11-24(34)12-14-25)19-35-32(42)23-9-15-26(43-2)16-10-23/h3-17,28H,18-20H2,1-2H3,(H,35,42)
InChIKeyJGOIWFNULSZICB-UHFFFAOYSA-N
MW640.77 g/mol
LogP6.18
Rot. Bonds10

About N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 3644803) has the molecular formula C33H29FN6O3S2 and a molecular weight of 640.77 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID3644803
Molecular FormulaC33H29FN6O3S2
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC NameN-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(C)cc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C33H29FN6O3S2/c1-21-5-7-22(8-6-21)28-18-27(29-4-3-17-44-29)38-40(28)31(41)20-45-33-37-36-30(39(33)25-13-11-24(34)12-14-25)19-35-32(42)23-9-15-26(43-2)16-10-23/h3-17,28H,18-20H2,1-2H3,(H,35,42)
InChIKeyJGOIWFNULSZICB-UHFFFAOYSA-N
XLogP6.18
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660724
N-[[4-(4-fluorophenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 99655992
N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99665388
N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 99660375
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4995990
N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660815
N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 3633347
N-[[5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 98177015
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 4693995
N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4053031
N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4231684
N-[[4-(4-ethoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660345

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 3644803) is N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(C)cc3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is JGOIWFNULSZICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O3S2/c1-21-5-7-22(8-6-21)28-18-27(29-4-3-17-44-29)38-40(28)31(41)20-45-33-37-36-30(39(33)25-13-11-24(34)12-14-25)19-35-32(42)23-9-15-26(43-2)16-10-23/h3-17,28H,18-20H2,1-2H3,(H,35,42).
What are the key properties of N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 640.77 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 3644803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).