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

C14H20ClN3OS — CID 133461870

IUPAC3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile
SMILESCCC(CC)C1CC(Nc2snc(Cl)c2C#N)CCO1
InChIInChI=1S/C14H20ClN3OS/c1-3-9(4-2)12-7-10(5-6-19-12)17-14-11(8-16)13(15)18-20-14/h9-10,12,17H,3-7H2,1-2H3
InChIKeyPUJKXKIQTHLTLY-UHFFFAOYSA-N
MW313.85 g/mol
LogP4.06
Rot. Bonds5

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

3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133461870) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile
PubChem CID133461870
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile
SMILESCCC(CC)C1CC(Nc2snc(Cl)c2C#N)CCO1
InChIInChI=1S/C14H20ClN3OS/c1-3-9(4-2)12-7-10(5-6-19-12)17-14-11(8-16)13(15)18-20-14/h9-10,12,17H,3-7H2,1-2H3
InChIKeyPUJKXKIQTHLTLY-UHFFFAOYSA-N
XLogP4.06
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-(2-pentan-3-yloxan-4-yl)pyrimidin-2-amine
CID 133461839
3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile
CID 131180299
5-bromo-N-(2-pentan-3-yloxan-4-yl)pyrimidin-2-amine
CID 133440380
3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile
CID 133441647
3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile
CID 131159941
6-chloro-3-[(2-pentan-3-yloxan-4-yl)amino]pyridazine-4-carboxamide
CID 133438757
3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile
CID 133417645
1-(4-methylphenyl)-N-(2-pentan-3-yloxan-4-yl)tetrazol-5-amine
CID 133461869
5-bromo-N-(2-pentan-3-yloxan-4-yl)pyridin-2-amine
CID 133440407
5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375227
4-methoxy-N-(2-pentan-3-yloxan-4-yl)pyrimidin-2-amine
CID 133440360
3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile
CID 130687983

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile (CID 133461870) is 3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile is CCC(CC)C1CC(Nc2snc(Cl)c2C#N)CCO1.
What is the InChIKey of 3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is PUJKXKIQTHLTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-3-9(4-2)12-7-10(5-6-19-12)17-14-11(8-16)13(15)18-20-14/h9-10,12,17H,3-7H2,1-2H3.
What are the key properties of 3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 313.85 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2-pentan-3-yloxan-4-yl)amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133461870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).