3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile

C10H12ClN3OS — CID 146121257

IUPAC3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1CCOCC1
InChIInChI=1S/C10H12ClN3OS/c11-9-8(5-12)10(16-14-9)13-6-7-1-3-15-4-2-7/h7,13H,1-4,6H2
InChIKeyWHMCTSCAWVPXNO-UHFFFAOYSA-N
MW257.75 g/mol
LogP2.51
Rot. Bonds3

About 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile

3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 146121257) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile
PubChem CID146121257
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1CCOCC1
InChIInChI=1S/C10H12ClN3OS/c11-9-8(5-12)10(16-14-9)13-6-7-1-3-15-4-2-7/h7,13H,1-4,6H2
InChIKeyWHMCTSCAWVPXNO-UHFFFAOYSA-N
XLogP2.51
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile (CID 146121257) is 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCC1CCOCC1.
What is the InChIKey of 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is WHMCTSCAWVPXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c11-9-8(5-12)10(16-14-9)13-6-7-1-3-15-4-2-7/h7,13H,1-4,6H2.
What are the key properties of 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 257.75 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 146121257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).