N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C21H19ClN4O2S — CID 40966368

IUPACN-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)c1
InChIInChI=1S/C21H19ClN4O2S/c1-12-4-3-5-14(8-12)19(28)23-21-25-24-20(29-21)15-9-18(27)26(11-15)16-7-6-13(2)17(22)10-16/h3-8,10,15H,9,11H2,1-2H3,(H,23,25,28)/t15-/m1/s1
InChIKeyRHCULFYGHYKJJI-OAHLLOKOSA-N
MW426.93 g/mol
LogP4.58
Rot. Bonds4

About N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 40966368) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID40966368
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC NameN-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)c1
InChIInChI=1S/C21H19ClN4O2S/c1-12-4-3-5-14(8-12)19(28)23-21-25-24-20(29-21)15-9-18(27)26(11-15)16-7-6-13(2)17(22)10-16/h3-8,10,15H,9,11H2,1-2H3,(H,23,25,28)/t15-/m1/s1
InChIKeyRHCULFYGHYKJJI-OAHLLOKOSA-N
XLogP4.58
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203035
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 17187495
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17204181
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 17202955
3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203151
N-[5-[(3S)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 27262189
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 17203984
3-bromo-N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203058
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203282
[4-[[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
CID 17203194
2,5-dichloro-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203217
N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 17203961

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 40966368) is N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)c1.
What is the InChIKey of N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is RHCULFYGHYKJJI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-12-4-3-5-14(8-12)19(28)23-21-25-24-20(29-21)15-9-18(27)26(11-15)16-7-6-13(2)17(22)10-16/h3-8,10,15H,9,11H2,1-2H3,(H,23,25,28)/t15-/m1/s1.
What are the key properties of N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 426.93 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 40966368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).