5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile

C8H9ClN4S — CID 67060589

IUPAC5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CC[C@H](N)C1
InChIInChI=1S/C8H9ClN4S/c9-7-6(3-10)8(14-12-7)13-2-1-5(11)4-13/h5H,1-2,4,11H2/t5-/m0/s1
InChIKeyPAIFEZWWVNIYBA-YFKPBYRVSA-N
MW228.71 g/mol
LogP1.21
Rot. Bonds1

About 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile

5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile (PubChem CID 67060589) has the molecular formula C8H9ClN4S and a molecular weight of 228.71 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile
PubChem CID67060589
Molecular FormulaC8H9ClN4S
Molecular Weight228.71 g/mol
Exact Mass228.02
IUPAC Name5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CC[C@H](N)C1
InChIInChI=1S/C8H9ClN4S/c9-7-6(3-10)8(14-12-7)13-2-1-5(11)4-13/h5H,1-2,4,11H2/t5-/m0/s1
InChIKeyPAIFEZWWVNIYBA-YFKPBYRVSA-N
XLogP1.21
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.71
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile (CID 67060589) is 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CC[C@H](N)C1.
What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile?
The InChIKey is PAIFEZWWVNIYBA-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9ClN4S/c9-7-6(3-10)8(14-12-7)13-2-1-5(11)4-13/h5H,1-2,4,11H2/t5-/m0/s1.
What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile?
5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile has a molecular weight of 228.71 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-aminopyrrolidin-1-yl]-3-chloro-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 67060589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).