N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C17H16ClN5OS2 — CID 127027799

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C17H16ClN5OS2/c1-10-7-11(2)20-16(19-10)25-9-14(24)21-17-23-22-15(26-17)8-12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,21,23,24)
InChIKeyKRYPKOZARLKNHB-UHFFFAOYSA-N
MW405.94 g/mol
LogP3.92
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 127027799) has the molecular formula C17H16ClN5OS2 and a molecular weight of 405.94 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID127027799
Molecular FormulaC17H16ClN5OS2
Molecular Weight405.94 g/mol
Exact Mass405.05
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C17H16ClN5OS2/c1-10-7-11(2)20-16(19-10)25-9-14(24)21-17-23-22-15(26-17)8-12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,21,23,24)
InChIKeyKRYPKOZARLKNHB-UHFFFAOYSA-N
XLogP3.92
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.94
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(4-Chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7217440
2-[5-(2-Chloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-ylmethylsulfanyl]-4,6-dimethyl-pyrimidine
CID 652398
N-[4-(4-Chloro-phenyl)-thiazol-2-yl]-2-[1-(3,5-dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1449685
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 15945494
2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 54613367
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 4077165
N-(5-(4-chlorobenzyl)thiazol-2-yl)-2-((4,6-dimethylpyrimidin-2-yl)thio)acetamide
CID 1095867
2-({6-Benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-(2-chlorophenyl)acetamide
CID 4072428
N-(3-Chlorophenyl)-2-{[5,7-dimethyl-6-(prop-2-EN-1-YL)-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]sulfanyl}acetamide
CID 4277021
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 13397330
2-({6-Benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 15987952
2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 118714058

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 127027799) is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)n1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is KRYPKOZARLKNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS2/c1-10-7-11(2)20-16(19-10)25-9-14(24)21-17-23-22-15(26-17)8-12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,21,23,24).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 405.94 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 127027799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).