(2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C24H26N4O4S2 — CID 41096349

IUPAC(2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCSc1nnc(NC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2OC)s1
InChIInChI=1S/C24H26N4O4S2/c1-4-33-24-27-26-23(34-24)25-22(30)18-13-14-20(29)28(15-9-11-16(31-2)12-10-15)21(18)17-7-5-6-8-19(17)32-3/h5-12,18,21H,4,13-14H2,1-3H3,(H,25,26,30)/t18-,21+/m0/s1
InChIKeyQLTKVXHPLXPWCY-GHTZIAJQSA-N
MW498.63 g/mol
LogP4.79
Rot. Bonds8

About (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

(2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 41096349) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID41096349
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name(2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCSc1nnc(NC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2OC)s1
InChIInChI=1S/C24H26N4O4S2/c1-4-33-24-27-26-23(34-24)25-22(30)18-13-14-20(29)28(15-9-11-16(31-2)12-10-15)21(18)17-7-5-6-8-19(17)32-3/h5-12,18,21H,4,13-14H2,1-3H3,(H,25,26,30)/t18-,21+/m0/s1
InChIKeyQLTKVXHPLXPWCY-GHTZIAJQSA-N
XLogP4.79
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2R,3S)-N-(4-acetamidophenyl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 40863526
(2S,3S)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-N-(2-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 41250930
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-N-(2-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 41250931
(2S,3R)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 26011864
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 7127617
(2-amino-2-oxoethyl) (2S,3S)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7953421
N,N-diethyl-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 43006134
1,2-bis(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 16551077
2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxo-N-[3-(tetrazol-1-yl)phenyl]piperidine-3-carboxamide
CID 16548280
(2R,3R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 31455747
2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-oxopiperidine-3-carboxamide
CID 43056144
(2R,3S)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxo-N-(6-pyrazol-1-yl-3-pyridinyl)piperidine-3-carboxamide
CID 25472876

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 41096349) is (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is CCSc1nnc(NC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2OC)s1.
What is the InChIKey of (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is QLTKVXHPLXPWCY-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-4-33-24-27-26-23(34-24)25-22(30)18-13-14-20(29)28(15-9-11-16(31-2)12-10-15)21(18)17-7-5-6-8-19(17)32-3/h5-12,18,21H,4,13-14H2,1-3H3,(H,25,26,30)/t18-,21+/m0/s1.
What are the key properties of (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
(2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 41096349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).