4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H18F3N5O2S2 — CID 90014527

IUPAC4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCCC(F)(F)F)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C21H18F3N5O2S2/c22-21(23,24)5-6-25-18(30)10-1-3-12-14(7-10)32-19-16(12)17(26-9-27-19)28-11-2-4-13-15(8-11)33-20(31)29-13/h2,4,8-10H,1,3,5-7H2,(H,25,30)(H,29,31)(H,26,27,28)
InChIKeyOYPRORYSWJZJSE-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.51
Rot. Bonds5

About 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 90014527) has the molecular formula C21H18F3N5O2S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90014527
Molecular FormulaC21H18F3N5O2S2
Molecular Weight493.54 g/mol
Exact Mass493.09
IUPAC Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCCC(F)(F)F)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C21H18F3N5O2S2/c22-21(23,24)5-6-25-18(30)10-1-3-12-14(7-10)32-19-16(12)17(26-9-27-19)28-11-2-4-13-15(8-11)33-20(31)29-13/h2,4,8-10H,1,3,5-7H2,(H,25,30)(H,29,31)(H,26,27,28)
InChIKeyOYPRORYSWJZJSE-UHFFFAOYSA-N
XLogP4.51
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 90014527) is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is O=C(NCCC(F)(F)F)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is OYPRORYSWJZJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S2/c22-21(23,24)5-6-25-18(30)10-1-3-12-14(7-10)32-19-16(12)17(26-9-27-19)28-11-2-4-13-15(8-11)33-20(31)29-13/h2,4,8-10H,1,3,5-7H2,(H,25,30)(H,29,31)(H,26,27,28).
What are the key properties of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90014527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).