N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C35H34N6O4S2 — CID 99655796

IUPACN-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3CCc3ccccc3)[C@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C35H34N6O4S2/c1-44-27-14-10-25(11-15-27)29-21-30(26-12-16-28(45-2)17-13-26)41(39-29)33(42)23-47-35-38-37-32(22-36-34(43)31-9-6-20-46-31)40(35)19-18-24-7-4-3-5-8-24/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,36,43)/t30-/m0/s1
InChIKeyXFUPMHWROQCNHN-PMERELPUSA-N
MW666.83 g/mol
LogP6.00
Rot. Bonds13

About N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 99655796) has the molecular formula C35H34N6O4S2 and a molecular weight of 666.83 g/mol. Its IUPAC name is N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID99655796
Molecular FormulaC35H34N6O4S2
Molecular Weight666.83 g/mol
Exact Mass666.21
IUPAC NameN-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3CCc3ccccc3)[C@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C35H34N6O4S2/c1-44-27-14-10-25(11-15-27)29-21-30(26-12-16-28(45-2)17-13-26)41(39-29)33(42)23-47-35-38-37-32(22-36-34(43)31-9-6-20-46-31)40(35)19-18-24-7-4-3-5-8-24/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,36,43)/t30-/m0/s1
InChIKeyXFUPMHWROQCNHN-PMERELPUSA-N
XLogP6.00
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3569215
N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 99661032
N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 99660973
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 4231685
N-[[4-(2-methoxyphenyl)-5-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 5085390
N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4199801
N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 99656140
N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 99660770
N-[[4-(2,3-dimethylphenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4620306
N-[[4-(4-ethoxyphenyl)-5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 99660956
N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 3647246
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4252614

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 99655796) is N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3CCc3ccccc3)[C@H](c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is XFUPMHWROQCNHN-PMERELPUSA-N. The full InChI is InChI=1S/C35H34N6O4S2/c1-44-27-14-10-25(11-15-27)29-21-30(26-12-16-28(45-2)17-13-26)41(39-29)33(42)23-47-35-38-37-32(22-36-34(43)31-9-6-20-46-31)40(35)19-18-24-7-4-3-5-8-24/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,36,43)/t30-/m0/s1.
What are the key properties of N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 666.83 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 99655796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).