3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile

C11H14ClN3OS — CID 47357922

IUPAC3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCN(CC1CCCCO1)c1snc(Cl)c1C#N
InChIInChI=1S/C11H14ClN3OS/c1-15(7-8-4-2-3-5-16-8)11-9(6-13)10(12)14-17-11/h8H,2-5,7H2,1H3
InChIKeyLNYUOXRDVSRONF-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.67
Rot. Bonds3

About 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile (PubChem CID 47357922) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile
PubChem CID47357922
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCN(CC1CCCCO1)c1snc(Cl)c1C#N
InChIInChI=1S/C11H14ClN3OS/c1-15(7-8-4-2-3-5-16-8)11-9(6-13)10(12)14-17-11/h8H,2-5,7H2,1H3
InChIKeyLNYUOXRDVSRONF-UHFFFAOYSA-N
XLogP2.67
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-N,4-dimethyl-5-N-(oxan-2-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103360754
ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate
CID 103379749
3-amino-N-methyl-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxamide
CID 103379754
3-amino-N,N-dimethyl-5-[methyl(oxolan-2-ylmethyl)amino]-1,2-thiazole-4-sulfonamide
CID 103361342
4-methoxy-5-N-methyl-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103380334
3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]benzene-1,2-dicarbonitrile
CID 124889480
6-chloro-N-methyl-N-(oxan-2-ylmethyl)pyrazin-2-amine
CID 61362605
2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 61222214
4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 80687155
N-(4-cyano-3-methyl-1,2-thiazol-5-yl)-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
CID 126833304
5-amino-2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 61431773
4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 114901540

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile (CID 47357922) is 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile is CN(CC1CCCCO1)c1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is LNYUOXRDVSRONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-15(7-8-4-2-3-5-16-8)11-9(6-13)10(12)14-17-11/h8H,2-5,7H2,1H3.
What are the key properties of 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 271.77 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47357922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).