1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C21H25N5O4S2 — CID 24892383

IUPAC1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)c1
InChIInChI=1S/C21H25N5O4S2/c1-13-4-2-5-15(8-13)26-11-14(9-18(26)28)19(29)23-20-24-25-21(32-20)31-12-17(27)22-10-16-6-3-7-30-16/h2,4-5,8,14,16H,3,6-7,9-12H2,1H3,(H,22,27)(H,23,24,29)
InChIKeyUOJWUFGSPDQIGT-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.23
Rot. Bonds8

About 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 24892383) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID24892383
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)c1
InChIInChI=1S/C21H25N5O4S2/c1-13-4-2-5-15(8-13)26-11-14(9-18(26)28)19(29)23-20-24-25-21(32-20)31-12-17(27)22-10-16-6-3-7-30-16/h2,4-5,8,14,16H,3,6-7,9-12H2,1H3,(H,22,27)(H,23,24,29)
InChIKeyUOJWUFGSPDQIGT-UHFFFAOYSA-N
XLogP2.23
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.23
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 24892383) is 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is UOJWUFGSPDQIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-13-4-2-5-15(8-13)26-11-14(9-18(26)28)19(29)23-20-24-25-21(32-20)31-12-17(27)22-10-16-6-3-7-30-16/h2,4-5,8,14,16H,3,6-7,9-12H2,1H3,(H,22,27)(H,23,24,29).
What are the key properties of 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24892383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).