2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H18N4OS — CID 133289651

IUPAC2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(NC(c3ccccc3)C3CCCC3)nn12
InChIInChI=1S/C17H18N4OS/c22-14-10-11-18-17-21(14)20-16(23-17)19-15(13-8-4-5-9-13)12-6-2-1-3-7-12/h1-3,6-7,10-11,13,15H,4-5,8-9H2,(H,19,20)
InChIKeyBROGWSKQZVMWKN-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.49
Rot. Bonds4

About 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133289651) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133289651
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(NC(c3ccccc3)C3CCCC3)nn12
InChIInChI=1S/C17H18N4OS/c22-14-10-11-18-17-21(14)20-16(23-17)19-15(13-8-4-5-9-13)12-6-2-1-3-7-12/h1-3,6-7,10-11,13,15H,4-5,8-9H2,(H,19,20)
InChIKeyBROGWSKQZVMWKN-UHFFFAOYSA-N
XLogP3.49
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclobutylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133417784
2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 95636435
N-[cyclohexyl(phenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648731
2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133279536
N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 39594944
N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133408385
2-(2-hydroxyethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 131160530
2-chloro-N-[cyclohexyl(phenyl)methyl]pyridin-3-amine
CID 43689725
N-[cyclohexyl(phenyl)methyl]-2-methylpyridin-3-amine
CID 79042914
2-[[(2S)-2-(2,3-dihydroindol-1-yl)propyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 95264326
(2S)-N-[(R)-cyclopentyl(phenyl)methyl]-3-methyl-2-phenylbutanamide
CID 7447883
N-[(R)-cyclohexyl(phenyl)methyl]cyclobutanecarboxamide
CID 39025533

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133289651) is 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(NC(c3ccccc3)C3CCCC3)nn12.
What is the InChIKey of 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BROGWSKQZVMWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-14-10-11-18-17-21(14)20-16(23-17)19-15(13-8-4-5-9-13)12-6-2-1-3-7-12/h1-3,6-7,10-11,13,15H,4-5,8-9H2,(H,19,20).
What are the key properties of 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 326.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(phenyl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133289651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).