6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid

C12H17N3O4S — CID 61465520

IUPAC6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid
SMILESCc1nc(NC(=O)NC(=O)CCCCC(=O)O)sc1C
InChIInChI=1S/C12H17N3O4S/c1-7-8(2)20-12(13-7)15-11(19)14-9(16)5-3-4-6-10(17)18/h3-6H2,1-2H3,(H,17,18)(H2,13,14,15,16,19)
InChIKeyCIHAPMTZOMHEBA-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.05
Rot. Bonds6

About 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid

6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 61465520) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid
PubChem CID61465520
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid
SMILESCc1nc(NC(=O)NC(=O)CCCCC(=O)O)sc1C
InChIInChI=1S/C12H17N3O4S/c1-7-8(2)20-12(13-7)15-11(19)14-9(16)5-3-4-6-10(17)18/h3-6H2,1-2H3,(H,17,18)(H2,13,14,15,16,19)
InChIKeyCIHAPMTZOMHEBA-UHFFFAOYSA-N
XLogP2.05
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4,5-Dimethyl-1,3-thiazol-2-yl)amino]-5-oxopentanoic acid
CID 19685117
N-(4,5-Dimethyl-thiazol-2-yl)-succinamic acid
CID 782759
N-(4,5-dimethyl-1,3-thiazol-2-yl)decanamide
CID 3247469
N-(4,5-dimethyl-1,3-thiazol-2-yl)octanamide
CID 3552169
N-(4,5-dimethyl-1,3-thiazol-2-yl)nonanamide
CID 4070325
N-(4,5-dimethyl-1,3-thiazol-2-yl)hexanamide
CID 4074100
N-(4,5-dimethyl-1,3-thiazol-2-yl)heptanamide
CID 4229123
N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
CID 5181179
6-[(4-Methyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid
CID 43447377
4-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 54950244
6-[(4,5-Dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 54950476
6-[(4-Ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 54952977

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid (CID 61465520) is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid is Cc1nc(NC(=O)NC(=O)CCCCC(=O)O)sc1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is CIHAPMTZOMHEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7-8(2)20-12(13-7)15-11(19)14-9(16)5-3-4-6-10(17)18/h3-6H2,1-2H3,(H,17,18)(H2,13,14,15,16,19).
What are the key properties of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid?
6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 299.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 61465520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).