1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one

C20H35NOS — CID 10640705

IUPAC1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)Cc1nc(C(=O)CCC(C)(C)C)c(CCC(C)(C)C)s1
InChIInChI=1S/C20H35NOS/c1-14(2)13-17-21-18(15(22)9-11-19(3,4)5)16(23-17)10-12-20(6,7)8/h14H,9-13H2,1-8H3
InChIKeySCTNJLSNENBABY-UHFFFAOYSA-N
MW337.57 g/mol
LogP6.33
Rot. Bonds7

About 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one

1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one (PubChem CID 10640705) has the molecular formula C20H35NOS and a molecular weight of 337.57 g/mol. Its IUPAC name is 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one
PubChem CID10640705
Molecular FormulaC20H35NOS
Molecular Weight337.57 g/mol
Exact Mass337.24
IUPAC Name1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)Cc1nc(C(=O)CCC(C)(C)C)c(CCC(C)(C)C)s1
InChIInChI=1S/C20H35NOS/c1-14(2)13-17-21-18(15(22)9-11-19(3,4)5)16(23-17)10-12-20(6,7)8/h14H,9-13H2,1-8H3
InChIKeySCTNJLSNENBABY-UHFFFAOYSA-N
XLogP6.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one (CID 10640705) is 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one is CC(C)Cc1nc(C(=O)CCC(C)(C)C)c(CCC(C)(C)C)s1.
What is the InChIKey of 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one?
The InChIKey is SCTNJLSNENBABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NOS/c1-14(2)13-17-21-18(15(22)9-11-19(3,4)5)16(23-17)10-12-20(6,7)8/h14H,9-13H2,1-8H3.
What are the key properties of 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one?
1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one has a molecular weight of 337.57 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-dimethylbutyl)-2-(2-methylpropyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 10640705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).