[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate

C18H18N4O3S — CID 1154401

IUPAC[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2nnc(C(C)C)s2)c2ccccc2n1
InChIInChI=1S/C18H18N4O3S/c1-10(2)16-21-22-18(26-16)20-15(23)9-25-17(24)13-8-11(3)19-14-7-5-4-6-12(13)14/h4-8,10H,9H2,1-3H3,(H,20,22,23)
InChIKeyYGPUPWHEYULIBV-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.31
Rot. Bonds5

About [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate

[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate (PubChem CID 1154401) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate
PubChem CID1154401
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2nnc(C(C)C)s2)c2ccccc2n1
InChIInChI=1S/C18H18N4O3S/c1-10(2)16-21-22-18(26-16)20-15(23)9-25-17(24)13-8-11(3)19-14-7-5-4-6-12(13)14/h4-8,10H,9H2,1-3H3,(H,20,22,23)
InChIKeyYGPUPWHEYULIBV-UHFFFAOYSA-N
XLogP3.31
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate (CID 1154401) is [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2nnc(C(C)C)s2)c2ccccc2n1.
What is the InChIKey of [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is YGPUPWHEYULIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-10(2)16-21-22-18(26-16)20-15(23)9-25-17(24)13-8-11(3)19-14-7-5-4-6-12(13)14/h4-8,10H,9H2,1-3H3,(H,20,22,23).
What are the key properties of [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate?
[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 1154401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).