2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid

C15H18FN3O2S — CID 68730919

IUPAC2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1nc(-c2cccnc2F)cs1)C(=O)O
InChIInChI=1S/C15H18FN3O2S/c1-15(2,3)9-19(14(20)21)7-12-18-11(8-22-12)10-5-4-6-17-13(10)16/h4-6,8H,7,9H2,1-3H3,(H,20,21)
InChIKeyMMPAHVCWQKFVOE-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.87
Rot. Bonds4

About 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid (PubChem CID 68730919) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid
PubChem CID68730919
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1nc(-c2cccnc2F)cs1)C(=O)O
InChIInChI=1S/C15H18FN3O2S/c1-15(2,3)9-19(14(20)21)7-12-18-11(8-22-12)10-5-4-6-17-13(10)16/h4-6,8H,7,9H2,1-3H3,(H,20,21)
InChIKeyMMPAHVCWQKFVOE-UHFFFAOYSA-N
XLogP3.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid (CID 68730919) is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1nc(-c2cccnc2F)cs1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid?
The InChIKey is MMPAHVCWQKFVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-15(2,3)9-19(14(20)21)7-12-18-11(8-22-12)10-5-4-6-17-13(10)16/h4-6,8H,7,9H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid has a molecular weight of 323.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]carbamic acid is sourced from PubChem (CID 68730919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).