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

C20H35NOS — CID 101066457

IUPAC1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1nc(C(C)(C)C)sc1CCC(C)(C)C
InChIInChI=1S/C20H35NOS/c1-18(2,3)12-10-14(22)16-15(11-13-19(4,5)6)23-17(21-16)20(7,8)9/h10-13H2,1-9H3
InChIKeyRXLBQWFGQCSDBT-UHFFFAOYSA-N
MW337.57 g/mol
LogP6.43
Rot. Bonds5

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

1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one (PubChem CID 101066457) has the molecular formula C20H35NOS and a molecular weight of 337.57 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one
PubChem CID101066457
Molecular FormulaC20H35NOS
Molecular Weight337.57 g/mol
Exact Mass337.24
IUPAC Name1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1nc(C(C)(C)C)sc1CCC(C)(C)C
InChIInChI=1S/C20H35NOS/c1-18(2,3)12-10-14(22)16-15(11-13-19(4,5)6)23-17(21-16)20(7,8)9/h10-13H2,1-9H3
InChIKeyRXLBQWFGQCSDBT-UHFFFAOYSA-N
XLogP6.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one with MolForge

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Related Compounds

3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid
CID 82432359
2-(4-bromo-2-tert-butyl-1,3-thiazol-5-yl)ethanol
CID 116852136
5-amino-2-tert-butyl-1,3-thiazole-4-carboxylic acid
CID 68547853
2-amino-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethanone
CID 105466261
N-[(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 82432329
2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid
CID 59238443
4-(2-aminoethyl)-2-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 96601787
(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82432358
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one
CID 82730843
2-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-methylethanamine
CID 116884551
1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one
CID 114210800

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one (CID 101066457) is 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1nc(C(C)(C)C)sc1CCC(C)(C)C.
What is the InChIKey of 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one?
The InChIKey is RXLBQWFGQCSDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NOS/c1-18(2,3)12-10-14(22)16-15(11-13-19(4,5)6)23-17(21-16)20(7,8)9/h10-13H2,1-9H3.
What are the key properties of 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one?
1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one has a molecular weight of 337.57 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 101066457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).