4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H19F3N6OS2 — CID 123925884

IUPAC4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1
InChIInChI=1S/C21H19F3N6OS2/c1-30(7-6-21(22,23)24)20(31)11-2-4-13-15(8-11)32-19-17(13)18(25-10-26-19)27-12-3-5-14-16(9-12)33-29-28-14/h3,5,9-11H,2,4,6-8H2,1H3,(H,25,26,27)
InChIKeyPIGDFBAIIRATQK-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.96
Rot. Bonds5

About 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 123925884) has the molecular formula C21H19F3N6OS2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID123925884
Molecular FormulaC21H19F3N6OS2
Molecular Weight492.55 g/mol
Exact Mass492.10
IUPAC Name4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1
InChIInChI=1S/C21H19F3N6OS2/c1-30(7-6-21(22,23)24)20(31)11-2-4-13-15(8-11)32-19-17(13)18(25-10-26-19)27-12-3-5-14-16(9-12)33-29-28-14/h3,5,9-11H,2,4,6-8H2,1H3,(H,25,26,27)
InChIKeyPIGDFBAIIRATQK-UHFFFAOYSA-N
XLogP4.96
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 123925884) is 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-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-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(CCC(F)(F)F)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.
What is the InChIKey of 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is PIGDFBAIIRATQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS2/c1-30(7-6-21(22,23)24)20(31)11-2-4-13-15(8-11)32-19-17(13)18(25-10-26-19)27-12-3-5-14-16(9-12)33-29-28-14/h3,5,9-11H,2,4,6-8H2,1H3,(H,25,26,27).
What are the key properties of 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3-benzothiadiazol-6-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123925884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).