2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole

C14H25NS — CID 123588816

IUPAC2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole
SMILESCCCC(c1nc(C(C)C)cs1)C(C)CC
InChIInChI=1S/C14H25NS/c1-6-8-12(11(5)7-2)14-15-13(9-16-14)10(3)4/h9-12H,6-8H2,1-5H3
InChIKeyZFDDDQGJICPXML-UHFFFAOYSA-N
MW239.43 g/mol
LogP5.20
Rot. Bonds6

About 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole

2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole (PubChem CID 123588816) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole
PubChem CID123588816
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole
SMILESCCCC(c1nc(C(C)C)cs1)C(C)CC
InChIInChI=1S/C14H25NS/c1-6-8-12(11(5)7-2)14-15-13(9-16-14)10(3)4/h9-12H,6-8H2,1-5H3
InChIKeyZFDDDQGJICPXML-UHFFFAOYSA-N
XLogP5.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole with MolForge

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Related Compounds

N-propan-2-yl-1-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-amine
CID 61333650
5-methyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)hexan-1-ol
CID 58499202
1-(4-propan-2-yl-1,3-thiazol-2-yl)heptan-1-amine
CID 61331075
N-(2-methoxyethyl)-2-methyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)butan-1-amine
CID 62544276
N-ethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pentan-1-amine
CID 61331622
N-methyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)octan-1-amine
CID 61330560
2-ethyl-N-propan-2-yl-1-(4-propan-2-yl-1,3-thiazol-2-yl)butan-1-amine
CID 61334636
4-butan-2-yl-2-(1-methoxypropyl)-1,3-thiazole
CID 116734676
4-methyl-2-pentan-2-yl-1,3-thiazole
CID 138644100
N-methyl-3-methylsulfanyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-amine
CID 61331155
N-ethyl-2-phenyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-amine
CID 61331441
3-ethylsulfanyl-N-propan-2-yl-1-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-amine
CID 116504477

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole (CID 123588816) is 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole is CCCC(c1nc(C(C)C)cs1)C(C)CC.
What is the InChIKey of 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole?
The InChIKey is ZFDDDQGJICPXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-6-8-12(11(5)7-2)14-15-13(9-16-14)10(3)4/h9-12H,6-8H2,1-5H3.
What are the key properties of 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole?
2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole has a molecular weight of 239.43 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylheptan-4-yl)-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 123588816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).