1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one

C26H26F2N6OS — CID 176550992

IUPAC1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2c(CCc3c(F)cc4sc(C5CC5)nc4c3F)c3c(N)ncnc3n2C(C)(C)C1
InChIInChI=1S/C26H26F2N6OS/c1-4-19(35)33-10-17-15(20-23(29)30-12-31-24(20)34(17)26(2,3)11-33)8-7-14-16(27)9-18-22(21(14)28)32-25(36-18)13-5-6-13/h4,9,12-13H,1,5-8,10-11H2,2-3H3,(H2,29,30,31)
InChIKeyAYZPOWKOOOTGAV-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.83
Rot. Bonds5

About 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one

1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one (PubChem CID 176550992) has the molecular formula C26H26F2N6OS and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one
PubChem CID176550992
Molecular FormulaC26H26F2N6OS
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2c(CCc3c(F)cc4sc(C5CC5)nc4c3F)c3c(N)ncnc3n2C(C)(C)C1
InChIInChI=1S/C26H26F2N6OS/c1-4-19(35)33-10-17-15(20-23(29)30-12-31-24(20)34(17)26(2,3)11-33)8-7-14-16(27)9-18-22(21(14)28)32-25(36-18)13-5-6-13/h4,9,12-13H,1,5-8,10-11H2,2-3H3,(H2,29,30,31)
InChIKeyAYZPOWKOOOTGAV-UHFFFAOYSA-N
XLogP4.83
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one (CID 176550992) is 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one is C=CC(=O)N1Cc2c(CCc3c(F)cc4sc(C5CC5)nc4c3F)c3c(N)ncnc3n2C(C)(C)C1.
What is the InChIKey of 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one?
The InChIKey is AYZPOWKOOOTGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6OS/c1-4-19(35)33-10-17-15(20-23(29)30-12-31-24(20)34(17)26(2,3)11-33)8-7-14-16(27)9-18-22(21(14)28)32-25(36-18)13-5-6-13/h4,9,12-13H,1,5-8,10-11H2,2-3H3,(H2,29,30,31).
What are the key properties of 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one?
1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one has a molecular weight of 508.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-8-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethyl]-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]prop-2-en-1-one is sourced from PubChem (CID 176550992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).