9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C27H26F5N3O4S — CID 72722001

IUPAC9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3c(F)cc(-c4ccc5scnc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C25H25F2N3O2S.C2HF3O2/c26-20-9-17(16-1-4-23-22(11-16)28-15-33-23)10-21(27)19(20)12-29-7-5-25(6-8-29)14-30(18-2-3-18)24(31)13-32-25;3-2(4,5)1(6)7/h1,4,9-11,15,18H,2-3,5-8,12-14H2;(H,6,7)
InChIKeyDYZBDIQCIAURAZ-UHFFFAOYSA-N
MW583.58 g/mol
LogP5.23
Rot. Bonds4

About 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 72722001) has the molecular formula C27H26F5N3O4S and a molecular weight of 583.58 g/mol. Its IUPAC name is 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID72722001
Molecular FormulaC27H26F5N3O4S
Molecular Weight583.58 g/mol
Exact Mass583.16
IUPAC Name9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3c(F)cc(-c4ccc5scnc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C25H25F2N3O2S.C2HF3O2/c26-20-9-17(16-1-4-23-22(11-16)28-15-33-23)10-21(27)19(20)12-29-7-5-25(6-8-29)14-30(18-2-3-18)24(31)13-32-25;3-2(4,5)1(6)7/h1,4,9-11,15,18H,2-3,5-8,12-14H2;(H,6,7)
InChIKeyDYZBDIQCIAURAZ-UHFFFAOYSA-N
XLogP5.23
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72721094
4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 72721907
4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 72720579
4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72706944
9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720993
7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile
CID 71549898
4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720578
9-[(4-bromo-2,6-difluorophenyl)methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecane-3,10-dione
CID 89486709
4-cyclopropyl-9-[2-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69084567
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69085061
3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid
CID 71270755

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 72722001) is 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3c(F)cc(-c4ccc5scnc5c4)cc3F)CC2)CN1C1CC1.
What is the InChIKey of 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is DYZBDIQCIAURAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2S.C2HF3O2/c26-20-9-17(16-1-4-23-22(11-16)28-15-33-23)10-21(27)19(20)12-29-7-5-25(6-8-29)14-30(18-2-3-18)24(31)13-32-25;3-2(4,5)1(6)7/h1,4,9-11,15,18H,2-3,5-8,12-14H2;(H,6,7).
What are the key properties of 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 583.58 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72722001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).