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

C22H27N5O4S2 — CID 18562010

IUPAC1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1C
InChIInChI=1S/C22H27N5O4S2/c1-13-5-6-16(8-14(13)2)27-11-15(9-19(27)29)20(30)24-21-25-26-22(33-21)32-12-18(28)23-10-17-4-3-7-31-17/h5-6,8,15,17H,3-4,7,9-12H2,1-2H3,(H,23,28)(H,24,25,30)
InChIKeyRKAFCMRANSDDKQ-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.53
Rot. Bonds8

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

1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 18562010) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID18562010
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1C
InChIInChI=1S/C22H27N5O4S2/c1-13-5-6-16(8-14(13)2)27-11-15(9-19(27)29)20(30)24-21-25-26-22(33-21)32-12-18(28)23-10-17-4-3-7-31-17/h5-6,8,15,17H,3-4,7,9-12H2,1-2H3,(H,23,28)(H,24,25,30)
InChIKeyRKAFCMRANSDDKQ-UHFFFAOYSA-N
XLogP2.53
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.53
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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 18562010) is 1-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is RKAFCMRANSDDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-13-5-6-16(8-14(13)2)27-11-15(9-19(27)29)20(30)24-21-25-26-22(33-21)32-12-18(28)23-10-17-4-3-7-31-17/h5-6,8,15,17H,3-4,7,9-12H2,1-2H3,(H,23,28)(H,24,25,30).
What are the key properties of 1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-(3,4-dimethylphenyl)-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 489.62 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-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 18562010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).