5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile

C17H19ClN4OS — CID 133496991

IUPAC5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1snc(Cl)c1C#N
InChIInChI=1S/C17H19ClN4OS/c1-21(16-14(9-19)15(18)20-24-16)11-17(23)7-8-22(12-17)10-13-5-3-2-4-6-13/h2-6,23H,7-8,10-12H2,1H3
InChIKeySFOJXAYESZJIAO-UHFFFAOYSA-N
MW362.89 g/mol
LogP2.74
Rot. Bonds5

About 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile

5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile (PubChem CID 133496991) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile
PubChem CID133496991
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC Name5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1snc(Cl)c1C#N
InChIInChI=1S/C17H19ClN4OS/c1-21(16-14(9-19)15(18)20-24-16)11-17(23)7-8-22(12-17)10-13-5-3-2-4-6-13/h2-6,23H,7-8,10-12H2,1H3
InChIKeySFOJXAYESZJIAO-UHFFFAOYSA-N
XLogP2.74
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 133497000
6-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloropyridine-2-carbonitrile
CID 133497042
1-benzyl-3-[[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497154
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile
CID 133496965
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
CID 138038007
1-benzyl-3-[[(4,5-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497177
1-benzyl-3-[[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497002
1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol
CID 133497066
1-benzyl-3-(methylaminomethyl)pyrrolidin-3-ol;dihydrochloride
CID 19382170
1-benzyl-3-[[methyl-(2-methylfuro[3,2-c]pyridin-4-yl)amino]methyl]pyrrolidin-3-ol
CID 133497039
1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056
1-benzyl-3-[[methyl-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497001

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile (CID 133496991) is 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile is CN(CC1(O)CCN(Cc2ccccc2)C1)c1snc(Cl)c1C#N.
What is the InChIKey of 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile?
The InChIKey is SFOJXAYESZJIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c1-21(16-14(9-19)15(18)20-24-16)11-17(23)7-8-22(12-17)10-13-5-3-2-4-6-13/h2-6,23H,7-8,10-12H2,1H3.
What are the key properties of 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile?
5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile has a molecular weight of 362.89 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133496991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).