N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C20H18F3N3O2S — CID 134807303

IUPACN-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCCN(CCC(F)(F)F)C2
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)7-8-26-9-10-28-16-11-13(5-6-14(16)12-26)18(27)25-19-24-15-3-1-2-4-17(15)29-19/h1-6,11H,7-10,12H2,(H,24,25,27)
InChIKeyQUUYZCREUZHDHK-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.70
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 134807303) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID134807303
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCCN(CCC(F)(F)F)C2
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)7-8-26-9-10-28-16-11-13(5-6-14(16)12-26)18(27)25-19-24-15-3-1-2-4-17(15)29-19/h1-6,11H,7-10,12H2,(H,24,25,27)
InChIKeyQUUYZCREUZHDHK-UHFFFAOYSA-N
XLogP4.70
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 134807303) is N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCCN(CCC(F)(F)F)C2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is QUUYZCREUZHDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)7-8-26-9-10-28-16-11-13(5-6-14(16)12-26)18(27)25-19-24-15-3-1-2-4-17(15)29-19/h1-6,11H,7-10,12H2,(H,24,25,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 134807303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).