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

C26H27N3O4S — CID 40936010

IUPAC(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C26H27N3O4S/c1-16(10-11-17-6-3-2-4-7-17)27-25(31)19-8-5-9-22-23(19)28-26(34-22)29-24(30)18-12-13-20-21(14-18)33-15-32-20/h2-4,6-7,12-14,16,19H,5,8-11,15H2,1H3,(H,27,31)(H,28,29,30)/t16-,19+/m0/s1
InChIKeyLTDRAXUDGHIMST-QFBILLFUSA-N
MW477.59 g/mol
LogP4.68
Rot. Bonds7

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

(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 40936010) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID40936010
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C26H27N3O4S/c1-16(10-11-17-6-3-2-4-7-17)27-25(31)19-8-5-9-22-23(19)28-26(34-22)29-24(30)18-12-13-20-21(14-18)33-15-32-20/h2-4,6-7,12-14,16,19H,5,8-11,15H2,1H3,(H,27,31)(H,28,29,30)/t16-,19+/m0/s1
InChIKeyLTDRAXUDGHIMST-QFBILLFUSA-N
XLogP4.68
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
2-(1,3-benzodioxole-5-carbonylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945870
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936000
2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945743
2-benzamido-N-(4-phenylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947071
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936002
2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945913
2-(1,3-benzodioxole-5-carbonylamino)-N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945942
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-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945888
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936050
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40935995

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of (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) is (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21.
What is the InChIKey of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is LTDRAXUDGHIMST-QFBILLFUSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16(10-11-17-6-3-2-4-7-17)27-25(31)19-8-5-9-22-23(19)28-26(34-22)29-24(30)18-12-13-20-21(14-18)33-15-32-20/h2-4,6-7,12-14,16,19H,5,8-11,15H2,1H3,(H,27,31)(H,28,29,30)/t16-,19+/m0/s1.
What are the key properties of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 40936010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).