3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one

C12H22N2OS — CID 123684057

IUPAC3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)C(NC1=NCCS1)C(C)C
InChIInChI=1S/C12H22N2OS/c1-5-9(4)11(15)10(8(2)3)14-12-13-6-7-16-12/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyHMGWILVPRVLRAS-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.32
Rot. Bonds5

About 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one

3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one (PubChem CID 123684057) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one
PubChem CID123684057
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)C(NC1=NCCS1)C(C)C
InChIInChI=1S/C12H22N2OS/c1-5-9(4)11(15)10(8(2)3)14-12-13-6-7-16-12/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyHMGWILVPRVLRAS-UHFFFAOYSA-N
XLogP2.32
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one
CID 77342521
2-acetamido-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbutanamide
CID 43008937
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylhexanamide
CID 40537911
2-[(4-ethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanamide
CID 106346337
ethyl 2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)propanoate
CID 61498976
methyl N-(4,5-dihydro-1,3-thiazol-2-yl)carbamate;hydrochloride
CID 131850093
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2124977
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methyl-2-phenylsulfanylbutanamide
CID 52876063
1-N,4-N-bis(4,5-dihydro-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 4066059
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenoxypropanamide
CID 2960893
2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 143030549
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5416418

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one?
The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one (CID 123684057) is 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one.
What is the SMILES notation for 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one?
The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one is CCC(C)C(=O)C(NC1=NCCS1)C(C)C.
What is the InChIKey of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one?
The InChIKey is HMGWILVPRVLRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-5-9(4)11(15)10(8(2)3)14-12-13-6-7-16-12/h8-10H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one?
3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one has a molecular weight of 242.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-2,5-dimethylheptan-4-one is sourced from PubChem (CID 123684057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).