N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide

C23H24N4O3S2 — CID 40966112

IUPACN-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(SC)cc3OC)s2)CC1=O
InChIInChI=1S/C23H24N4O3S2/c1-4-14-7-5-6-8-18(14)27-13-15(11-20(27)28)22-25-26-23(32-22)24-21(29)17-10-9-16(31-3)12-19(17)30-2/h5-10,12,15H,4,11,13H2,1-3H3,(H,24,26,29)/t15-/m0/s1
InChIKeyKWCMLKVKHCEJSQ-HNNXBMFYSA-N
MW468.60 g/mol
LogP4.60
Rot. Bonds7

About N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide

N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 40966112) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide
PubChem CID40966112
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC NameN-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(SC)cc3OC)s2)CC1=O
InChIInChI=1S/C23H24N4O3S2/c1-4-14-7-5-6-8-18(14)27-13-15(11-20(27)28)22-25-26-23(32-22)24-21(29)17-10-9-16(31-3)12-19(17)30-2/h5-10,12,15H,4,11,13H2,1-3H3,(H,24,26,29)/t15-/m0/s1
InChIKeyKWCMLKVKHCEJSQ-HNNXBMFYSA-N
XLogP4.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide
CID 17203339
4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 28740567
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966178
4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203082
[4-[[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
CID 40966035
4-acetamido-N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966012
N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 40966431
ethyl 2-[[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 17203421
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 40966157
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
CID 17204387
(E)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203782
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 17204243

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide (CID 40966112) is N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide is CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(SC)cc3OC)s2)CC1=O.
What is the InChIKey of N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is KWCMLKVKHCEJSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-4-14-7-5-6-8-18(14)27-13-15(11-20(27)28)22-25-26-23(32-22)24-21(29)17-10-9-16(31-3)12-19(17)30-2/h5-10,12,15H,4,11,13H2,1-3H3,(H,24,26,29)/t15-/m0/s1.
What are the key properties of N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide?
N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 468.60 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 40966112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).