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

C10H11ClFN3OS — CID 146137348

IUPAC3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1(F)CCOCC1
InChIInChI=1S/C10H11ClFN3OS/c11-8-7(5-13)9(17-15-8)14-6-10(12)1-3-16-4-2-10/h14H,1-4,6H2
InChIKeyCPXAWZJTPWWMOQ-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.60
Rot. Bonds3

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

3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 146137348) has the molecular formula C10H11ClFN3OS and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID146137348
Molecular FormulaC10H11ClFN3OS
Molecular Weight275.74 g/mol
Exact Mass275.03
IUPAC Name3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1(F)CCOCC1
InChIInChI=1S/C10H11ClFN3OS/c11-8-7(5-13)9(17-15-8)14-6-10(12)1-3-16-4-2-10/h14H,1-4,6H2
InChIKeyCPXAWZJTPWWMOQ-UHFFFAOYSA-N
XLogP2.60
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile (CID 146137348) is 3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCC1(F)CCOCC1.
What is the InChIKey of 3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is CPXAWZJTPWWMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN3OS/c11-8-7(5-13)9(17-15-8)14-6-10(12)1-3-16-4-2-10/h14H,1-4,6H2.
What are the key properties of 3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 275.74 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 146137348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).