4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile

C10H14ClN3OS — CID 106294542

IUPAC4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile
SMILESCCCC(C)(O)CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C10H14ClN3OS/c1-3-4-10(2,15)6-13-9-14-8(11)7(5-12)16-9/h15H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyIAKWQQZWROXNFW-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.63
Rot. Bonds5

About 4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile

4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile (PubChem CID 106294542) has the molecular formula C10H14ClN3OS and a molecular weight of 259.76 g/mol. Its IUPAC name is 4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile
PubChem CID106294542
Molecular FormulaC10H14ClN3OS
Molecular Weight259.76 g/mol
Exact Mass259.05
IUPAC Name4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile
SMILESCCCC(C)(O)CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C10H14ClN3OS/c1-3-4-10(2,15)6-13-9-14-8(11)7(5-12)16-9/h15H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyIAKWQQZWROXNFW-UHFFFAOYSA-N
XLogP2.63
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.63
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-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile (CID 106294542) is 4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile is CCCC(C)(O)CNc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is IAKWQQZWROXNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS/c1-3-4-10(2,15)6-13-9-14-8(11)7(5-12)16-9/h15H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 259.76 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-hydroxy-2-methylpentyl)amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106294542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).