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

C16H16ClN5OS — CID 133407048

IUPAC2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCN1CCC(Nc2nn3c(=O)ccnc3s2)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN5OS/c1-21-9-7-12(14(21)10-2-4-11(17)5-3-10)19-15-20-22-13(23)6-8-18-16(22)24-15/h2-6,8,12,14H,7,9H2,1H3,(H,19,20)
InChIKeyHDEDBAVFRCRNQV-UHFFFAOYSA-N
MW361.86 g/mol
LogP2.66
Rot. Bonds3

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

2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133407048) has the molecular formula C16H16ClN5OS and a molecular weight of 361.86 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133407048
Molecular FormulaC16H16ClN5OS
Molecular Weight361.86 g/mol
Exact Mass361.08
IUPAC Name2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCN1CCC(Nc2nn3c(=O)ccnc3s2)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN5OS/c1-21-9-7-12(14(21)10-2-4-11(17)5-3-10)19-15-20-22-13(23)6-8-18-16(22)24-15/h2-6,8,12,14H,7,9H2,1H3,(H,19,20)
InChIKeyHDEDBAVFRCRNQV-UHFFFAOYSA-N
XLogP2.66
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-N-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 97073350
N-[(2R,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CID 124777214
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-3-nitropyridin-2-amine
CID 133407006
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133435746
2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133439502
2-(1-cyclobutylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133417784
2-[(1-phenylpyrrolidin-3-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133292269
1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone
CID 99108546
2-(4-chlorophenyl)-1-methyl-N-(2-methylpropyl)pyrrolidin-3-amine
CID 166093282
2-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133357115
5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
CID 167847736
2-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133446426

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133407048) is 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CN1CCC(Nc2nn3c(=O)ccnc3s2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HDEDBAVFRCRNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5OS/c1-21-9-7-12(14(21)10-2-4-11(17)5-3-10)19-15-20-22-13(23)6-8-18-16(22)24-15/h2-6,8,12,14H,7,9H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 361.86 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133407048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).