N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide

C18H22N4O5S3 — CID 121029138

IUPACN-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(C(=O)CSc2nnc(NC(=O)C3CCN(S(C)(=O)=O)CC3)s2)cc1
InChIInChI=1S/C18H22N4O5S3/c1-27-14-5-3-12(4-6-14)15(23)11-28-18-21-20-17(29-18)19-16(24)13-7-9-22(10-8-13)30(2,25)26/h3-6,13H,7-11H2,1-2H3,(H,19,20,24)
InChIKeyQBVUMVUDNLWLQC-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.13
Rot. Bonds8

About N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide

N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 121029138) has the molecular formula C18H22N4O5S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID121029138
Molecular FormulaC18H22N4O5S3
Molecular Weight470.60 g/mol
Exact Mass470.08
IUPAC NameN-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(C(=O)CSc2nnc(NC(=O)C3CCN(S(C)(=O)=O)CC3)s2)cc1
InChIInChI=1S/C18H22N4O5S3/c1-27-14-5-3-12(4-6-14)15(23)11-28-18-21-20-17(29-18)19-16(24)13-7-9-22(10-8-13)30(2,25)26/h3-6,13H,7-11H2,1-2H3,(H,19,20,24)
InChIKeyQBVUMVUDNLWLQC-UHFFFAOYSA-N
XLogP2.13
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
ethyl 2-[[5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30206765
1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 121029041
1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029119
N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029136
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029141
1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029125
methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133185138
(3S)-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40846571
N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470574
methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100600185
4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805453

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide (CID 121029138) is N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide is COc1ccc(C(=O)CSc2nnc(NC(=O)C3CCN(S(C)(=O)=O)CC3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is QBVUMVUDNLWLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S3/c1-27-14-5-3-12(4-6-14)15(23)11-28-18-21-20-17(29-18)19-16(24)13-7-9-22(10-8-13)30(2,25)26/h3-6,13H,7-11H2,1-2H3,(H,19,20,24).
What are the key properties of N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 121029138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).