N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C22H18N4O4S — CID 42580528

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O4S/c27-20(23-11-14-3-6-17-18(9-14)30-13-29-17)12-24-21(28)15-4-5-16-19(10-15)31-22(25-16)26-7-1-2-8-26/h1-10H,11-13H2,(H,23,27)(H,24,28)
InChIKeyFNQPKPIKQXDFDW-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.86
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 42580528) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID42580528
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O4S/c27-20(23-11-14-3-6-17-18(9-14)30-13-29-17)12-24-21(28)15-4-5-16-19(10-15)31-22(25-16)26-7-1-2-8-26/h1-10H,11-13H2,(H,23,27)(H,24,28)
InChIKeyFNQPKPIKQXDFDW-UHFFFAOYSA-N
XLogP2.86
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 20889588
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 117085508
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]naphthalene-2-carboxamide
CID 24543744
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 117091177
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470353
N-[2-[[3-(dimethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46424596
N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535341
2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide
CID 117093085
N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 29304311
N-[2-[(6-methoxy-3-pyridinyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17441184
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 42580528) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is FNQPKPIKQXDFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c27-20(23-11-14-3-6-17-18(9-14)30-13-29-17)12-24-21(28)15-4-5-16-19(10-15)31-22(25-16)26-7-1-2-8-26/h1-10H,11-13H2,(H,23,27)(H,24,28).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42580528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).