[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid

C22H23F2N3O3S — CID 134329020

IUPAC[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
SMILESCN(C(=O)C(Cc1cc(F)cc(F)c1)N(C(=O)O)C(C)(C)C)c1ccc2sncc2c1
InChIInChI=1S/C22H23F2N3O3S/c1-22(2,3)27(21(29)30)18(9-13-7-15(23)11-16(24)8-13)20(28)26(4)17-5-6-19-14(10-17)12-25-31-19/h5-8,10-12,18H,9H2,1-4H3,(H,29,30)
InChIKeyJFUUJFSNTQAXSV-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.93
Rot. Bonds5

About [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid

[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid (PubChem CID 134329020) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
PubChem CID134329020
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
SMILESCN(C(=O)C(Cc1cc(F)cc(F)c1)N(C(=O)O)C(C)(C)C)c1ccc2sncc2c1
InChIInChI=1S/C22H23F2N3O3S/c1-22(2,3)27(21(29)30)18(9-13-7-15(23)11-16(24)8-13)20(28)26(4)17-5-6-19-14(10-17)12-25-31-19/h5-8,10-12,18H,9H2,1-4H3,(H,29,30)
InChIKeyJFUUJFSNTQAXSV-UHFFFAOYSA-N
XLogP4.93
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid (CID 134329020) is [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid is CN(C(=O)C(Cc1cc(F)cc(F)c1)N(C(=O)O)C(C)(C)C)c1ccc2sncc2c1.
What is the InChIKey of [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The InChIKey is JFUUJFSNTQAXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-22(2,3)27(21(29)30)18(9-13-7-15(23)11-16(24)8-13)20(28)26(4)17-5-6-19-14(10-17)12-25-31-19/h5-8,10-12,18H,9H2,1-4H3,(H,29,30).
What are the key properties of [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?
[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 447.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 134329020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).