2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride

C14H15ClN4S — CID 67060685

IUPAC2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2nccs2)ccc1N1CCC(N)C1
InChIInChI=1S/C14H14N4S.ClH/c15-8-11-7-10(14-17-4-6-19-14)1-2-13(11)18-5-3-12(16)9-18;/h1-2,4,6-7,12H,3,5,9,16H2;1H
InChIKeyAYPKHUCRUYJSPJ-UHFFFAOYSA-N
MW306.82 g/mol
LogP2.64
Rot. Bonds2

About 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride

2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride (PubChem CID 67060685) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride
PubChem CID67060685
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2nccs2)ccc1N1CCC(N)C1
InChIInChI=1S/C14H14N4S.ClH/c15-8-11-7-10(14-17-4-6-19-14)1-2-13(11)18-5-3-12(16)9-18;/h1-2,4,6-7,12H,3,5,9,16H2;1H
InChIKeyAYPKHUCRUYJSPJ-UHFFFAOYSA-N
XLogP2.64
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-Thiazol-2-yl)aniline
CID 3474784
4-(1,3-Thiazol-2-yl)aniline dihydrochloride
CID 45791420
2-Fluoro-6-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 53546753
2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile
CID 124680392
2-(1,3-Thiazol-2-yl)-4-(trifluoromethyl)aniline
CID 126650176
(E)-3-fluoro-2-[[5-(1,3-thiazol-2-yl)-2,3-dihydroindol-1-yl]methyl]prop-2-en-1-amine
CID 154638857
N-methyl-2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)aniline
CID 169630253
2-Fluoro-6-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 49432111
4-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 60941189
4-[(2-Ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 60982634
3-Fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 61283487
2-(1,3-Thiazol-2-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 61506109

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride?
The IUPAC name of 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride (CID 67060685) is 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride.
What is the SMILES notation for 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride?
The canonical SMILES for 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride is Cl.N#Cc1cc(-c2nccs2)ccc1N1CCC(N)C1.
What is the InChIKey of 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride?
The InChIKey is AYPKHUCRUYJSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S.ClH/c15-8-11-7-10(14-17-4-6-19-14)1-2-13(11)18-5-3-12(16)9-18;/h1-2,4,6-7,12H,3,5,9,16H2;1H.
What are the key properties of 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride?
2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride has a molecular weight of 306.82 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 67060685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).