(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C25H25N3O5S — CID 40936002

IUPAC(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C25H25N3O5S/c1-31-18-7-3-2-5-15(18)11-12-26-24(30)17-6-4-8-21-22(17)27-25(34-21)28-23(29)16-9-10-19-20(13-16)33-14-32-19/h2-3,5,7,9-10,13,17H,4,6,8,11-12,14H2,1H3,(H,26,30)(H,27,28,29)/t17-/m1/s1
InChIKeyJSJQNCXUQCQYNP-QGZVFWFLSA-N
MW479.56 g/mol
LogP3.91
Rot. Bonds7

About (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 40936002) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID40936002
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C25H25N3O5S/c1-31-18-7-3-2-5-15(18)11-12-26-24(30)17-6-4-8-21-22(17)27-25(34-21)28-23(29)16-9-10-19-20(13-16)33-14-32-19/h2-3,5,7,9-10,13,17H,4,6,8,11-12,14H2,1H3,(H,26,30)(H,27,28,29)/t17-/m1/s1
InChIKeyJSJQNCXUQCQYNP-QGZVFWFLSA-N
XLogP3.91
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxole-5-carbonylamino)-N-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947694
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936000
2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945888
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946298
(4S)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40935950
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945923
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936011
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936010
(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40934815
2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945883
2-(1,3-benzodioxole-5-carbonylamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945873
2-(1,3-benzodioxole-5-carbonylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945870

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 40936002) is (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1ccccc1CCNC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21.
What is the InChIKey of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is JSJQNCXUQCQYNP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-31-18-7-3-2-5-15(18)11-12-26-24(30)17-6-4-8-21-22(17)27-25(34-21)28-23(29)16-9-10-19-20(13-16)33-14-32-19/h2-3,5,7,9-10,13,17H,4,6,8,11-12,14H2,1H3,(H,26,30)(H,27,28,29)/t17-/m1/s1.
What are the key properties of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 40936002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).