3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile

C13H15ClN4OS2 — CID 95971135

IUPAC3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCC[C@@H]1C(=O)N1CCSCC1
InChIInChI=1S/C13H15ClN4OS2/c14-11-9(8-15)13(21-16-11)18-3-1-2-10(18)12(19)17-4-6-20-7-5-17/h10H,1-7H2/t10-/m1/s1
InChIKeyURRBZIOBHHMVIT-SNVBAGLBSA-N
MW342.88 g/mol
LogP2.21
Rot. Bonds2

About 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 95971135) has the molecular formula C13H15ClN4OS2 and a molecular weight of 342.88 g/mol. Its IUPAC name is 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID95971135
Molecular FormulaC13H15ClN4OS2
Molecular Weight342.88 g/mol
Exact Mass342.04
IUPAC Name3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCC[C@@H]1C(=O)N1CCSCC1
InChIInChI=1S/C13H15ClN4OS2/c14-11-9(8-15)13(21-16-11)18-3-1-2-10(18)12(19)17-4-6-20-7-5-17/h10H,1-7H2/t10-/m1/s1
InChIKeyURRBZIOBHHMVIT-SNVBAGLBSA-N
XLogP2.21
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.88
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(5-chloro-8-methylquinolin-2-yl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 97257203
methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate
CID 133444413
[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 123138539
N-(5-bromo-2-pyridinyl)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidine-3-carboxamide
CID 133270039
3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid
CID 11446805
2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 96534911
3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 97005212
6-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 64588388
1-(3-chloro-4-cyano-1,2-thiazol-5-yl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 71891778
4-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 62926420
[1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 75470826
3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile
CID 47279516

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile (CID 95971135) is 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCC[C@@H]1C(=O)N1CCSCC1.
What is the InChIKey of 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is URRBZIOBHHMVIT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15ClN4OS2/c14-11-9(8-15)13(21-16-11)18-3-1-2-10(18)12(19)17-4-6-20-7-5-17/h10H,1-7H2/t10-/m1/s1.
What are the key properties of 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 342.88 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 95971135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).