carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium

C12H19N4O3S+ — CID 87884736

IUPACcarbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C(N)=O)C(=O)c1csc(N2CC(O)C2)n1
InChIInChI=1S/C12H18N4O3S/c1-7(2)16(3,11(13)19)10(18)9-6-20-12(14-9)15-4-8(17)5-15/h6-8,17H,4-5H2,1-3H3,(H-,13,19)/p+1
InChIKeySGLQPLDLBBAFCI-UHFFFAOYSA-O
MW299.38 g/mol
LogP0.40
Rot. Bonds3

About carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium

carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium (PubChem CID 87884736) has the molecular formula C12H19N4O3S+ and a molecular weight of 299.38 g/mol. Its IUPAC name is carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium.

Molecular Properties

Compound Namecarbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium
PubChem CID87884736
Molecular FormulaC12H19N4O3S+
Molecular Weight299.38 g/mol
Exact Mass299.12
IUPAC Namecarbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C(N)=O)C(=O)c1csc(N2CC(O)C2)n1
InChIInChI=1S/C12H18N4O3S/c1-7(2)16(3,11(13)19)10(18)9-6-20-12(14-9)15-4-8(17)5-15/h6-8,17H,4-5H2,1-3H3,(H-,13,19)/p+1
InChIKeySGLQPLDLBBAFCI-UHFFFAOYSA-O
XLogP0.40
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium?
The IUPAC name of carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium (CID 87884736) is carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium.
What is the SMILES notation for carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium?
The canonical SMILES for carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium is CC(C)[N+](C)(C(N)=O)C(=O)c1csc(N2CC(O)C2)n1.
What is the InChIKey of carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium?
The InChIKey is SGLQPLDLBBAFCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N4O3S/c1-7(2)16(3,11(13)19)10(18)9-6-20-12(14-9)15-4-8(17)5-15/h6-8,17H,4-5H2,1-3H3,(H-,13,19)/p+1.
What are the key properties of carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium?
carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium has a molecular weight of 299.38 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl-[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-methyl-propan-2-ylazanium is sourced from PubChem (CID 87884736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).