N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide

C23H24N4O2S — CID 138714144

IUPACN-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide
SMILESNc1nc2c(O)cc(C#CCNc3cccc(NC(=O)CC4CCCC4)c3)cc2s1
InChIInChI=1S/C23H24N4O2S/c24-23-27-22-19(28)11-16(12-20(22)30-23)7-4-10-25-17-8-3-9-18(14-17)26-21(29)13-15-5-1-2-6-15/h3,8-9,11-12,14-15,25,28H,1-2,5-6,10,13H2,(H2,24,27)(H,26,29)
InChIKeyHFOCURSBJSXMLJ-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.57
Rot. Bonds5

About N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide

N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide (PubChem CID 138714144) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide
PubChem CID138714144
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide
SMILESNc1nc2c(O)cc(C#CCNc3cccc(NC(=O)CC4CCCC4)c3)cc2s1
InChIInChI=1S/C23H24N4O2S/c24-23-27-22-19(28)11-16(12-20(22)30-23)7-4-10-25-17-8-3-9-18(14-17)26-21(29)13-15-5-1-2-6-15/h3,8-9,11-12,14-15,25,28H,1-2,5-6,10,13H2,(H2,24,27)(H,26,29)
InChIKeyHFOCURSBJSXMLJ-UHFFFAOYSA-N
XLogP4.57
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide
CID 138714075
2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714057
2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714136
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
N-[3-[(2-cyclohexylacetyl)amino]phenyl]cyclopropanecarboxamide
CID 46570451
N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide
CID 138713874
N-[3-[(2-cyclopentylacetyl)amino]phenyl]benzamide
CID 54786112
N-(3-amino-4-methylphenyl)-2-cyclohexylacetamide
CID 43209699
[2-(3-acetamidoanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 7722315
2-cyclohexyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 43952212
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-cyclohexylacetamide
CID 63333889
N-[3-(bromomethyl)phenyl]-2-cyclopentylacetamide
CID 114307300

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide?
The IUPAC name of N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide (CID 138714144) is N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide.
What is the SMILES notation for N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide?
The canonical SMILES for N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide is Nc1nc2c(O)cc(C#CCNc3cccc(NC(=O)CC4CCCC4)c3)cc2s1.
What is the InChIKey of N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide?
The InChIKey is HFOCURSBJSXMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c24-23-27-22-19(28)11-16(12-20(22)30-23)7-4-10-25-17-8-3-9-18(14-17)26-21(29)13-15-5-1-2-6-15/h3,8-9,11-12,14-15,25,28H,1-2,5-6,10,13H2,(H2,24,27)(H,26,29).
What are the key properties of N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide?
N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide has a molecular weight of 420.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide is sourced from PubChem (CID 138714144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).