2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide

C21H28N4O2S — CID 17203427

IUPAC2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide
SMILESCCCCC(CC)C(=O)Nc1nnc(C2CC(=O)N(c3cccc(C)c3)C2)s1
InChIInChI=1S/C21H28N4O2S/c1-4-6-9-15(5-2)19(27)22-21-24-23-20(28-21)16-12-18(26)25(13-16)17-10-7-8-14(3)11-17/h7-8,10-11,15-16H,4-6,9,12-13H2,1-3H3,(H,22,24,27)
InChIKeyMFTXJVWISMEHQK-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.52
Rot. Bonds8

About 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide

2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide (PubChem CID 17203427) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide.

Molecular Properties

Compound Name2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide
PubChem CID17203427
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide
SMILESCCCCC(CC)C(=O)Nc1nnc(C2CC(=O)N(c3cccc(C)c3)C2)s1
InChIInChI=1S/C21H28N4O2S/c1-4-6-9-15(5-2)19(27)22-21-24-23-20(28-21)16-12-18(26)25(13-16)17-10-7-8-14(3)11-17/h7-8,10-11,15-16H,4-6,9,12-13H2,1-3H3,(H,22,24,27)
InChIKeyMFTXJVWISMEHQK-UHFFFAOYSA-N
XLogP4.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 17203961
N-[5-[(3S)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 27262189
2,2-dimethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17203656
2-methyl-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 17203585
(E)-3-(4-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203815
3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203151
(E)-3-(2-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203490
[4-[[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
CID 17203194
2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203827
N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40975295
(4R)-4-(5-amino-1,3,4-thiadiazol-2-yl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 51604276
N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 40966368

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide?
The IUPAC name of 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide (CID 17203427) is 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide.
What is the SMILES notation for 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide?
The canonical SMILES for 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide is CCCCC(CC)C(=O)Nc1nnc(C2CC(=O)N(c3cccc(C)c3)C2)s1.
What is the InChIKey of 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide?
The InChIKey is MFTXJVWISMEHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-4-6-9-15(5-2)19(27)22-21-24-23-20(28-21)16-12-18(26)25(13-16)17-10-7-8-14(3)11-17/h7-8,10-11,15-16H,4-6,9,12-13H2,1-3H3,(H,22,24,27).
What are the key properties of 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide?
2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide has a molecular weight of 400.55 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide is sourced from PubChem (CID 17203427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).