N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C17H22N4O3S3 — CID 4552134

IUPACN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)s1
InChIInChI=1S/C17H22N4O3S3/c1-12-6-7-14(18-16(22)11-25-17-20-19-13(2)26-17)10-15(12)27(23,24)21-8-4-3-5-9-21/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,22)
InChIKeyLHQKQVMBRNFSCX-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.06
Rot. Bonds6

About N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 4552134) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID4552134
Molecular FormulaC17H22N4O3S3
Molecular Weight426.59 g/mol
Exact Mass426.09
IUPAC NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)s1
InChIInChI=1S/C17H22N4O3S3/c1-12-6-7-14(18-16(22)11-25-17-20-19-13(2)26-17)10-15(12)27(23,24)21-8-4-3-5-9-21/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,22)
InChIKeyLHQKQVMBRNFSCX-UHFFFAOYSA-N
XLogP3.06
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3434869
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 3892108
2-((1,3,4-Thiadiazol-2-yl)thio)-N-(5-(N,N-dimethylsulfamoyl)-2-methylphenyl)acetamide
CID 9114980
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 15945356
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3980077
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5114105
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16264538
2-(5-Methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-N-[4-(piperidine-1-sulfonyl)-phenyl]-propionamide
CID 646953
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2507451
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 4329796
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5033443
2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(4-methyl-3-morpholinosulfonyl-phenyl)acetamide
CID 16524273

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 4552134) is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)s1.
What is the InChIKey of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is LHQKQVMBRNFSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-12-6-7-14(18-16(22)11-25-17-20-19-13(2)26-17)10-15(12)27(23,24)21-8-4-3-5-9-21/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,22).
What are the key properties of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 426.59 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4552134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).