[2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium

C17H26N3O4S+ — CID 87311053

IUPAC[2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C
InChIInChI=1S/C17H25N3O4S/c1-5-20(3,4)15(22)13-10(2)18-17(25-13)19-14(21)11-8-6-7-9-12(11)16(23)24/h11-12H,5-9H2,1-4H3,(H-,18,19,21,22,23,24)/p+1
InChIKeyMIGVYMIYHYYEQE-UHFFFAOYSA-O
MW368.48 g/mol
LogP2.52
Rot. Bonds5

About [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium

[2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium (PubChem CID 87311053) has the molecular formula C17H26N3O4S+ and a molecular weight of 368.48 g/mol. Its IUPAC name is [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium.

Molecular Properties

Compound Name[2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium
PubChem CID87311053
Molecular FormulaC17H26N3O4S+
Molecular Weight368.48 g/mol
Exact Mass368.16
IUPAC Name[2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C
InChIInChI=1S/C17H25N3O4S/c1-5-20(3,4)15(22)13-10(2)18-17(25-13)19-14(21)11-8-6-7-9-12(11)16(23)24/h11-12H,5-9H2,1-4H3,(H-,18,19,21,22,23,24)/p+1
InChIKeyMIGVYMIYHYYEQE-UHFFFAOYSA-O
XLogP2.52
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium?
The IUPAC name of [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium (CID 87311053) is [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium.
What is the SMILES notation for [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium?
The canonical SMILES for [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium is CC[N+](C)(C)C(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C.
What is the InChIKey of [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium?
The InChIKey is MIGVYMIYHYYEQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O4S/c1-5-20(3,4)15(22)13-10(2)18-17(25-13)19-14(21)11-8-6-7-9-12(11)16(23)24/h11-12H,5-9H2,1-4H3,(H-,18,19,21,22,23,24)/p+1.
What are the key properties of [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium?
[2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium has a molecular weight of 368.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium is sourced from PubChem (CID 87311053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).