7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H17ClN4OS — CID 20939054

IUPAC7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4OS/c1-2-21(14-7-5-12(18)6-8-14)10-13-9-15(23)22-17(19-13)24-16(20-22)11-3-4-11/h5-9,11H,2-4,10H2,1H3
InChIKeyZHFVOXBHWYFNOI-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.71
Rot. Bonds5

About 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939054) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939054
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4OS/c1-2-21(14-7-5-12(18)6-8-14)10-13-9-15(23)22-17(19-13)24-16(20-22)11-3-4-11/h5-9,11H,2-4,10H2,1H3
InChIKeyZHFVOXBHWYFNOI-UHFFFAOYSA-N
XLogP3.71
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939054) is 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZHFVOXBHWYFNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-2-21(14-7-5-12(18)6-8-14)10-13-9-15(23)22-17(19-13)24-16(20-22)11-3-4-11/h5-9,11H,2-4,10H2,1H3.
What are the key properties of 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 360.87 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-N-ethylanilino)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).