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

C21H19FN6OS — CID 135387115

IUPAC2-cyclopropyl-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(C4CC4)nc3cc2F)n1
InChIInChI=1S/C21H19FN6OS/c1-11(2)28-10-23-27-19(28)15-4-3-5-18(24-15)26-20(29)13-8-17-16(9-14(13)22)25-21(30-17)12-6-7-12/h3-5,8-12H,6-7H2,1-2H3,(H,24,26,29)
InChIKeyHGHKWDCDVMCWPS-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.80
Rot. Bonds5

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

2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 135387115) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-cyclopropyl-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-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID135387115
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name2-cyclopropyl-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(C4CC4)nc3cc2F)n1
InChIInChI=1S/C21H19FN6OS/c1-11(2)28-10-23-27-19(28)15-4-3-5-18(24-15)26-20(29)13-8-17-16(9-14(13)22)25-21(30-17)12-6-7-12/h3-5,8-12H,6-7H2,1-2H3,(H,24,26,29)
InChIKeyHGHKWDCDVMCWPS-UHFFFAOYSA-N
XLogP4.80
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-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-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 135387115) is 2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)nc3cc2F)n1.
What is the InChIKey of 2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is HGHKWDCDVMCWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS/c1-11(2)28-10-23-27-19(28)15-4-3-5-18(24-15)26-20(29)13-8-17-16(9-14(13)22)25-21(30-17)12-6-7-12/h3-5,8-12H,6-7H2,1-2H3,(H,24,26,29).
What are the key properties of 2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
2-cyclopropyl-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 422.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-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 135387115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).