2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H19N5O3S — CID 133357115

IUPAC2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(OC)cc(N2CCC(Nc3nn4c(=O)ccnc4s3)C2)c1
InChIInChI=1S/C17H19N5O3S/c1-24-13-7-12(8-14(9-13)25-2)21-6-4-11(10-21)19-16-20-22-15(23)3-5-18-17(22)26-16/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,19,20)
InChIKeyRBFJBKGLJQGQOC-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.86
Rot. Bonds5

About 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133357115) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133357115
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(OC)cc(N2CCC(Nc3nn4c(=O)ccnc4s3)C2)c1
InChIInChI=1S/C17H19N5O3S/c1-24-13-7-12(8-14(9-13)25-2)21-6-4-11(10-21)19-16-20-22-15(23)3-5-18-17(22)26-16/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,19,20)
InChIKeyRBFJBKGLJQGQOC-UHFFFAOYSA-N
XLogP1.86
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(1-phenylpyrrolidin-3-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133292269
6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 154757700
2-(1-cyclobutylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133417784
N-[1-(3-methoxyphenyl)piperidin-4-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 56821501
6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133357122
2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide
CID 133295582
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133357180
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 154584195
(2R)-2-(3,5-dimethoxyphenyl)-2-ethoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161450
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129199691
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-(4-methylphenyl)tetrazol-5-amine
CID 133357170

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133357115) is 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1cc(OC)cc(N2CCC(Nc3nn4c(=O)ccnc4s3)C2)c1.
What is the InChIKey of 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RBFJBKGLJQGQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-24-13-7-12(8-14(9-13)25-2)21-6-4-11(10-21)19-16-20-22-15(23)3-5-18-17(22)26-16/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 373.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133357115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).