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

C15H21ClN4OS — CID 133345975

IUPAC3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1(N2CCCCC2)CCOCC1
InChIInChI=1S/C15H21ClN4OS/c16-13-12(10-17)14(22-19-13)18-11-15(4-8-21-9-5-15)20-6-2-1-3-7-20/h18H,1-9,11H2
InChIKeyRETOJQGISCXLGC-UHFFFAOYSA-N
MW340.88 g/mol
LogP3.12
Rot. Bonds4

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

3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 133345975) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is 3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID133345975
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC Name3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1(N2CCCCC2)CCOCC1
InChIInChI=1S/C15H21ClN4OS/c16-13-12(10-17)14(22-19-13)18-11-15(4-8-21-9-5-15)20-6-2-1-3-7-20/h18H,1-9,11H2
InChIKeyRETOJQGISCXLGC-UHFFFAOYSA-N
XLogP3.12
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile (CID 133345975) is 3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCC1(N2CCCCC2)CCOCC1.
What is the InChIKey of 3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is RETOJQGISCXLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4OS/c16-13-12(10-17)14(22-19-13)18-11-15(4-8-21-9-5-15)20-6-2-1-3-7-20/h18H,1-9,11H2.
What are the key properties of 3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 340.88 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133345975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).