4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile

C11H14ClN3OS — CID 106595659

IUPAC4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCC2CCCC2CO)nc1Cl
InChIInChI=1S/C11H14ClN3OS/c12-10-9(4-13)17-11(15-10)14-5-7-2-1-3-8(7)6-16/h7-8,16H,1-3,5-6H2,(H,14,15)
InChIKeyZMQURCIJQCNCRR-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.49
Rot. Bonds4

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

4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 106595659) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile
PubChem CID106595659
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCC2CCCC2CO)nc1Cl
InChIInChI=1S/C11H14ClN3OS/c12-10-9(4-13)17-11(15-10)14-5-7-2-1-3-8(7)6-16/h7-8,16H,1-3,5-6H2,(H,14,15)
InChIKeyZMQURCIJQCNCRR-UHFFFAOYSA-N
XLogP2.49
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile (CID 106595659) is 4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile is N#Cc1sc(NCC2CCCC2CO)nc1Cl.
What is the InChIKey of 4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is ZMQURCIJQCNCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c12-10-9(4-13)17-11(15-10)14-5-7-2-1-3-8(7)6-16/h7-8,16H,1-3,5-6H2,(H,14,15).
What are the key properties of 4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 271.77 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).