N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C17H19N5O3S2 — CID 24892042

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nnc(SCC(N)=O)s3)CC2=O)cc1C
InChIInChI=1S/C17H19N5O3S2/c1-9-3-4-12(5-10(9)2)22-7-11(6-14(22)24)15(25)19-16-20-21-17(27-16)26-8-13(18)23/h3-5,11H,6-8H2,1-2H3,(H2,18,23)(H,19,20,25)
InChIKeyOEERWDUCXQGURG-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.72
Rot. Bonds6

About N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24892042) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24892042
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nnc(SCC(N)=O)s3)CC2=O)cc1C
InChIInChI=1S/C17H19N5O3S2/c1-9-3-4-12(5-10(9)2)22-7-11(6-14(22)24)15(25)19-16-20-21-17(27-16)26-8-13(18)23/h3-5,11H,6-8H2,1-2H3,(H2,18,23)(H,19,20,25)
InChIKeyOEERWDUCXQGURG-UHFFFAOYSA-N
XLogP1.72
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 24892042) is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(N)=O)s3)CC2=O)cc1C.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OEERWDUCXQGURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c1-9-3-4-12(5-10(9)2)22-7-11(6-14(22)24)15(25)19-16-20-21-17(27-16)26-8-13(18)23/h3-5,11H,6-8H2,1-2H3,(H2,18,23)(H,19,20,25).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24892042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).