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

C22H22N4O2S — CID 40966076

IUPACN-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCc3ccccc3)s2)CC1=O
InChIInChI=1S/C22H22N4O2S/c1-15-7-5-6-10-18(15)26-14-17(13-20(26)28)21-24-25-22(29-21)23-19(27)12-11-16-8-3-2-4-9-16/h2-10,17H,11-14H2,1H3,(H,23,25,27)/t17-/m0/s1
InChIKeyYCULZCTZLDHZRA-KRWDZBQOSA-N
MW406.51 g/mol
LogP3.94
Rot. Bonds6

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

N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 40966076) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID40966076
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCc3ccccc3)s2)CC1=O
InChIInChI=1S/C22H22N4O2S/c1-15-7-5-6-10-18(15)26-14-17(13-20(26)28)21-24-25-22(29-21)23-19(27)12-11-16-8-3-2-4-9-16/h2-10,17H,11-14H2,1H3,(H,23,25,27)/t17-/m0/s1
InChIKeyYCULZCTZLDHZRA-KRWDZBQOSA-N
XLogP3.94
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 40975302
2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 27777343
(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17203479
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 40966157
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966178
N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 17204050
N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 17203961
ethyl 2-[[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 17203421
N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40975295
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 17204243
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203575
3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17204081

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 40966076) is N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCc3ccccc3)s2)CC1=O.
What is the InChIKey of N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is YCULZCTZLDHZRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-7-5-6-10-18(15)26-14-17(13-20(26)28)21-24-25-22(29-21)23-19(27)12-11-16-8-3-2-4-9-16/h2-10,17H,11-14H2,1H3,(H,23,25,27)/t17-/m0/s1.
What are the key properties of N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 406.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 40966076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).