amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate

C20H26N4O2S — CID 147233188

IUPACamino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate
SMILESCC1(C)CCC(C)(C)c2sc(N(c3ccc(C(=O)ON)cn3)C3CC3)nc21
InChIInChI=1S/C20H26N4O2S/c1-19(2)9-10-20(3,4)16-15(19)23-18(27-16)24(13-6-7-13)14-8-5-12(11-22-14)17(25)26-21/h5,8,11,13H,6-7,9-10,21H2,1-4H3
InChIKeyCJHUSDIWWZMNDZ-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.22
Rot. Bonds4

About amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate

amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate (PubChem CID 147233188) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameamino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate
PubChem CID147233188
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Nameamino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate
SMILESCC1(C)CCC(C)(C)c2sc(N(c3ccc(C(=O)ON)cn3)C3CC3)nc21
InChIInChI=1S/C20H26N4O2S/c1-19(2)9-10-20(3,4)16-15(19)23-18(27-16)24(13-6-7-13)14-8-5-12(11-22-14)17(25)26-21/h5,8,11,13H,6-7,9-10,21H2,1-4H3
InChIKeyCJHUSDIWWZMNDZ-UHFFFAOYSA-N
XLogP4.22
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate with MolForge

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Related Compounds

sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate
CID 122686176
4-[methyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoic acid
CID 118243725
1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone
CID 146385143
6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid
CID 144887607
methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate
CID 122686315
4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 123247240
1-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]ethanone;ethane
CID 170568901
6-[cyclopropyl(methyl)amino]-N'-hydroxypyridine-3-carboximidamide
CID 43265005
6-[cyclopropyl(ethoxycarbonyl)amino]pyridine-3-carboxylic acid
CID 115268274
N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine
CID 146385117
6-[cyclopropyl(formyl)amino]pyridine-3-carboxamide
CID 144630295
methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate
CID 118238579

Frequently Asked Questions

What is the IUPAC name of amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate?
The IUPAC name of amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate (CID 147233188) is amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate is CC1(C)CCC(C)(C)c2sc(N(c3ccc(C(=O)ON)cn3)C3CC3)nc21.
What is the InChIKey of amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate?
The InChIKey is CJHUSDIWWZMNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-19(2)9-10-20(3,4)16-15(19)23-18(27-16)24(13-6-7-13)14-8-5-12(11-22-14)17(25)26-21/h5,8,11,13H,6-7,9-10,21H2,1-4H3.
What are the key properties of amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate?
amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 147233188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).