N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C22H22N6O2S2 — CID 4879699

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)s1
InChIInChI=1S/C22H22N6O2S2/c1-14-20(15(2)28(27-14)16-9-5-4-6-10-16)24-19(29)13-31-22-26-25-21(32-22)23-17-11-7-8-12-18(17)30-3/h4-12H,13H2,1-3H3,(H,23,25)(H,24,29)
InChIKeyKNCNVDCFYPJGBM-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.82
Rot. Bonds8

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4879699) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID4879699
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)s1
InChIInChI=1S/C22H22N6O2S2/c1-14-20(15(2)28(27-14)16-9-5-4-6-10-16)24-19(29)13-31-22-26-25-21(32-22)23-17-11-7-8-12-18(17)30-3/h4-12H,13H2,1-3H3,(H,23,25)(H,24,29)
InChIKeyKNCNVDCFYPJGBM-UHFFFAOYSA-N
XLogP4.82
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 17421626
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 35641522
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 35657958
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 36532977
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611705
N-(4-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220884
N-(2,5-dimethoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754038
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24520942

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 4879699) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccccc1Nc1nnc(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)s1.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KNCNVDCFYPJGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-14-20(15(2)28(27-14)16-9-5-4-6-10-16)24-19(29)13-31-22-26-25-21(32-22)23-17-11-7-8-12-18(17)30-3/h4-12H,13H2,1-3H3,(H,23,25)(H,24,29).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 466.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4879699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).