(3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C18H22N4O2S2 — CID 9402439

IUPAC(3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@H](C(=O)Nc2nnc(CSCc3ccccc3)s2)CC1=O
InChIInChI=1S/C18H22N4O2S2/c1-12(2)22-9-14(8-16(22)23)17(24)19-18-21-20-15(26-18)11-25-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,21,24)/t14-/m1/s1
InChIKeyWZIHPEXUXSXASQ-CQSZACIVSA-N
MW390.53 g/mol
LogP3.17
Rot. Bonds7

About (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

(3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 9402439) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID9402439
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name(3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@H](C(=O)Nc2nnc(CSCc3ccccc3)s2)CC1=O
InChIInChI=1S/C18H22N4O2S2/c1-12(2)22-9-14(8-16(22)23)17(24)19-18-21-20-15(26-18)11-25-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,21,24)/t14-/m1/s1
InChIKeyWZIHPEXUXSXASQ-CQSZACIVSA-N
XLogP3.17
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9402271
(3R)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401626
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401636
(3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9373803
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401919
1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 17119912
(3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401209
(3R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352606
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9373740
(3R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 7394287
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 6497508

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 9402439) is (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1C[C@H](C(=O)Nc2nnc(CSCc3ccccc3)s2)CC1=O.
What is the InChIKey of (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is WZIHPEXUXSXASQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-12(2)22-9-14(8-16(22)23)17(24)19-18-21-20-15(26-18)11-25-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,21,24)/t14-/m1/s1.
What are the key properties of (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
(3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 9402439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).