(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C22H18FN3O4S — CID 40936050

IUPAC(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18FN3O4S/c23-13-5-7-14(8-6-13)24-21(28)15-2-1-3-18-19(15)25-22(31-18)26-20(27)12-4-9-16-17(10-12)30-11-29-16/h4-10,15H,1-3,11H2,(H,24,28)(H,25,26,27)/t15-/m1/s1
InChIKeyBRAYRQCWUJINTO-OAHLLOKOSA-N
MW439.47 g/mol
LogP4.32
Rot. Bonds4

About (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 40936050) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID40936050
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18FN3O4S/c23-13-5-7-14(8-6-13)24-21(28)15-2-1-3-18-19(15)25-22(31-18)26-20(27)12-4-9-16-17(10-12)30-11-29-16/h4-10,15H,1-3,11H2,(H,24,28)(H,25,26,27)/t15-/m1/s1
InChIKeyBRAYRQCWUJINTO-OAHLLOKOSA-N
XLogP4.32
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945913
N-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945786
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945923
2-(1,3-benzodioxole-5-carbonylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945870
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
N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945861
N-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40935808
N-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945846
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947758
2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945883

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 40936050) is (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is BRAYRQCWUJINTO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c23-13-5-7-14(8-6-13)24-21(28)15-2-1-3-18-19(15)25-22(31-18)26-20(27)12-4-9-16-17(10-12)30-11-29-16/h4-10,15H,1-3,11H2,(H,24,28)(H,25,26,27)/t15-/m1/s1.
What are the key properties of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 4.32, 4 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-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 40936050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).