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

C19H18FN7OS — CID 137360550

IUPAC5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCNc1nc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2s1
InChIInChI=1S/C19H18FN7OS/c1-10(2)27-9-22-26-17(27)13-5-4-6-16(23-13)25-18(28)11-7-15-14(8-12(11)20)24-19(21-3)29-15/h4-10H,1-3H3,(H,21,24)(H,23,25,28)
InChIKeyFYDZKMTZWNDCRC-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.96
Rot. Bonds5

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

5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 137360550) has the molecular formula C19H18FN7OS and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID137360550
Molecular FormulaC19H18FN7OS
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC Name5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCNc1nc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2s1
InChIInChI=1S/C19H18FN7OS/c1-10(2)27-9-22-26-17(27)13-5-4-6-16(23-13)25-18(28)11-7-15-14(8-12(11)20)24-19(21-3)29-15/h4-10H,1-3H3,(H,21,24)(H,23,25,28)
InChIKeyFYDZKMTZWNDCRC-UHFFFAOYSA-N
XLogP3.96
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 137360550) is 5-fluoro-2-(methylamino)-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 5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CNc1nc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2s1.
What is the InChIKey of 5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is FYDZKMTZWNDCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7OS/c1-10(2)27-9-22-26-17(27)13-5-4-6-16(23-13)25-18(28)11-7-15-14(8-12(11)20)24-19(21-3)29-15/h4-10H,1-3H3,(H,21,24)(H,23,25,28).
What are the key properties of 5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 137360550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).