(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C20H19N5O3S2 — CID 40834154

IUPAC(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@H](C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)cc1
InChIInChI=1S/C20H19N5O3S2/c1-28-16-6-4-15(5-7-16)25-11-14(9-17(25)26)18(27)22-19-23-24-20(30-19)29-12-13-3-2-8-21-10-13/h2-8,10,14H,9,11-12H2,1H3,(H,22,23,27)/t14-/m1/s1
InChIKeyLKYRTOXYZCAVSU-CQSZACIVSA-N
MW441.54 g/mol
LogP3.23
Rot. Bonds7

About (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 40834154) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID40834154
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Name(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@H](C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)cc1
InChIInChI=1S/C20H19N5O3S2/c1-28-16-6-4-15(5-7-16)25-11-14(9-17(25)26)18(27)22-19-23-24-20(30-19)29-12-13-3-2-8-21-10-13/h2-8,10,14H,9,11-12H2,1H3,(H,22,23,27)/t14-/m1/s1
InChIKeyLKYRTOXYZCAVSU-CQSZACIVSA-N
XLogP3.23
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7162126
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17308388
(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7483767
N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17322015
1-(4-ethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494531
(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40867300
1-(4-ethylphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082119
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369838
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610254
(3S)-1-(3-methoxyphenyl)-5-oxo-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 41105958
1-(4-methylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321540
(3S)-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40846571

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 40834154) is (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)cc1.
What is the InChIKey of (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is LKYRTOXYZCAVSU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-28-16-6-4-15(5-7-16)25-11-14(9-17(25)26)18(27)22-19-23-24-20(30-19)29-12-13-3-2-8-21-10-13/h2-8,10,14H,9,11-12H2,1H3,(H,22,23,27)/t14-/m1/s1.
What are the key properties of (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 40834154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).