2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C21H20FN7OS — CID 135387656

IUPAC2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(NC4CC4)nc3cc2F)n1
InChIInChI=1S/C21H20FN7OS/c1-11(2)29-10-23-28-19(29)15-4-3-5-18(25-15)27-20(30)13-8-17-16(9-14(13)22)26-21(31-17)24-12-6-7-12/h3-5,8-12H,6-7H2,1-2H3,(H,24,26)(H,25,27,30)
InChIKeyHVUGQADBGVTFSZ-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.50
Rot. Bonds6

About 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 135387656) has the molecular formula C21H20FN7OS and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID135387656
Molecular FormulaC21H20FN7OS
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Name2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(NC4CC4)nc3cc2F)n1
InChIInChI=1S/C21H20FN7OS/c1-11(2)29-10-23-28-19(29)15-4-3-5-18(25-15)27-20(30)13-8-17-16(9-14(13)22)26-21(31-17)24-12-6-7-12/h3-5,8-12H,6-7H2,1-2H3,(H,24,26)(H,25,27,30)
InChIKeyHVUGQADBGVTFSZ-UHFFFAOYSA-N
XLogP4.50
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 135387656) is 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(NC4CC4)nc3cc2F)n1.
What is the InChIKey of 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is HVUGQADBGVTFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7OS/c1-11(2)29-10-23-28-19(29)15-4-3-5-18(25-15)27-20(30)13-8-17-16(9-14(13)22)26-21(31-17)24-12-6-7-12/h3-5,8-12H,6-7H2,1-2H3,(H,24,26)(H,25,27,30).
What are the key properties of 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 135387656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).