(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C17H20N4O3S2 — CID 7200092

IUPAC(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCCO)s3)CC2=O)cc1C
InChIInChI=1S/C17H20N4O3S2/c1-10-3-4-13(7-11(10)2)21-9-12(8-14(21)23)15(24)18-16-19-20-17(26-16)25-6-5-22/h3-4,7,12,22H,5-6,8-9H2,1-2H3,(H,18,19,24)/t12-/m0/s1
InChIKeyXRWCYRKERKUINI-LBPRGKRZSA-N
MW392.51 g/mol
LogP2.23
Rot. Bonds6

About (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 7200092) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID7200092
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCCO)s3)CC2=O)cc1C
InChIInChI=1S/C17H20N4O3S2/c1-10-3-4-13(7-11(10)2)21-9-12(8-14(21)23)15(24)18-16-19-20-17(26-16)25-6-5-22/h3-4,7,12,22H,5-6,8-9H2,1-2H3,(H,18,19,24)/t12-/m0/s1
InChIKeyXRWCYRKERKUINI-LBPRGKRZSA-N
XLogP2.23
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-(3,4-dimethylphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082422
(3S)-1-(4-fluorophenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7483866
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 41105996
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120708
1-(3,4-dimethylphenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17082460
(3S)-N-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483541
(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40866427
1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 146086495
1-(4-ethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494531
(3S)-1-(4-methylphenyl)-5-oxo-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483526
N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17322002

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 7200092) is (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCCO)s3)CC2=O)cc1C.
What is the InChIKey of (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XRWCYRKERKUINI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-10-3-4-13(7-11(10)2)21-9-12(8-14(21)23)15(24)18-16-19-20-17(26-16)25-6-5-22/h3-4,7,12,22H,5-6,8-9H2,1-2H3,(H,18,19,24)/t12-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7200092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).