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

C24H25ClN4O2S — CID 138714075

IUPACN-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide
SMILESNc1nc2c(O)cc(C#CCNc3cccc(CNC(=O)CC4CCCC4)c3Cl)cc2s1
InChIInChI=1S/C24H25ClN4O2S/c25-22-17(14-28-21(31)13-15-5-1-2-6-15)8-3-9-18(22)27-10-4-7-16-11-19(30)23-20(12-16)32-24(26)29-23/h3,8-9,11-12,15,27,30H,1-2,5-6,10,13-14H2,(H2,26,29)(H,28,31)
InChIKeyDRIZWTAWOHDVMN-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.90
Rot. Bonds6

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

N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide (PubChem CID 138714075) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide
PubChem CID138714075
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC NameN-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide
SMILESNc1nc2c(O)cc(C#CCNc3cccc(CNC(=O)CC4CCCC4)c3Cl)cc2s1
InChIInChI=1S/C24H25ClN4O2S/c25-22-17(14-28-21(31)13-15-5-1-2-6-15)8-3-9-18(22)27-10-4-7-16-11-19(30)23-20(12-16)32-24(26)29-23/h3,8-9,11-12,15,27,30H,1-2,5-6,10,13-14H2,(H2,26,29)(H,28,31)
InChIKeyDRIZWTAWOHDVMN-UHFFFAOYSA-N
XLogP4.90
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.90
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]phenyl]-2-cyclopentylacetamide
CID 138714144
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-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide
CID 138713874
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-cyclopentylacetamide
CID 90548372
N-[(5-amino-2-hydroxyphenyl)methyl]-2-cyclopentylacetamide
CID 60773770
2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid
CID 81312083
N-(3-amino-2-chlorophenyl)-2-cyclohexylacetamide
CID 114270030
2-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46590599
2-cyclohexyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108761273
2-cyclobutyl-N-[[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]acetamide
CID 103165231
2-cyclopropyl-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]acetamide
CID 55031761

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide?
The IUPAC name of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide (CID 138714075) is N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide.
What is the SMILES notation for N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide?
The canonical SMILES for N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide is Nc1nc2c(O)cc(C#CCNc3cccc(CNC(=O)CC4CCCC4)c3Cl)cc2s1.
What is the InChIKey of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide?
The InChIKey is DRIZWTAWOHDVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c25-22-17(14-28-21(31)13-15-5-1-2-6-15)8-3-9-18(22)27-10-4-7-16-11-19(30)23-20(12-16)32-24(26)29-23/h3,8-9,11-12,15,27,30H,1-2,5-6,10,13-14H2,(H2,26,29)(H,28,31).
What are the key properties of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide?
N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide has a molecular weight of 469.01 g/mol, XLogP of 4.90, 6 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]-2-chlorophenyl]methyl]-2-cyclopentylacetamide is sourced from PubChem (CID 138714075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).