(2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide

C21H25N5O2S — CID 92901631

IUPAC(2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)Nc3c(C)cccc3C)sc2n1
InChIInChI=1S/C21H25N5O2S/c1-4-7-15-12-17(27)26-20(22-15)29-21(24-26)25-11-6-10-16(25)19(28)23-18-13(2)8-5-9-14(18)3/h5,8-9,12,16H,4,6-7,10-11H2,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyNOBUWPWYHIEOMX-MRXNPFEDSA-N
MW411.53 g/mol
LogP3.33
Rot. Bonds5

About (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide

(2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 92901631) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
PubChem CID92901631
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)Nc3c(C)cccc3C)sc2n1
InChIInChI=1S/C21H25N5O2S/c1-4-7-15-12-17(27)26-20(22-15)29-21(24-26)25-11-6-10-16(25)19(28)23-18-13(2)8-5-9-14(18)3/h5,8-9,12,16H,4,6-7,10-11H2,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyNOBUWPWYHIEOMX-MRXNPFEDSA-N
XLogP3.33
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-methoxyphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 92901629
N-(4-bromo-2-fluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 46261638
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 148769601
N-(2,5-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893330
N-butan-2-yl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893297
2-(4-methoxypiperidin-1-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013623
2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133361899
N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893370
1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 92716631
N-[[(2R)-oxolan-2-yl]methyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 92735189
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 20893097
N-[[(2S)-oxolan-2-yl]methyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 92735188

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (CID 92901631) is (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is CCCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)Nc3c(C)cccc3C)sc2n1.
What is the InChIKey of (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is NOBUWPWYHIEOMX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-4-7-15-12-17(27)26-20(22-15)29-21(24-26)25-11-6-10-16(25)19(28)23-18-13(2)8-5-9-14(18)3/h5,8-9,12,16H,4,6-7,10-11H2,1-3H3,(H,23,28)/t16-/m1/s1.
What are the key properties of (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
(2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 92901631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).