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

C21H21FN8O2S — CID 138507422

IUPAC5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1nnnc1-c1cccc(NC(=O)c2cc3sc(N4CCOCC4)nc3cc2F)n1
InChIInChI=1S/C21H21FN8O2S/c1-12(2)30-19(26-27-28-30)15-4-3-5-18(23-15)25-20(31)13-10-17-16(11-14(13)22)24-21(33-17)29-6-8-32-9-7-29/h3-5,10-12H,6-9H2,1-2H3,(H,23,25,31)
InChIKeyBTMMEQGMUASHQQ-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.15
Rot. Bonds5

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

5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 138507422) has the molecular formula C21H21FN8O2S and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID138507422
Molecular FormulaC21H21FN8O2S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1nnnc1-c1cccc(NC(=O)c2cc3sc(N4CCOCC4)nc3cc2F)n1
InChIInChI=1S/C21H21FN8O2S/c1-12(2)30-19(26-27-28-30)15-4-3-5-18(23-15)25-20(31)13-10-17-16(11-14(13)22)24-21(33-17)29-6-8-32-9-7-29/h3-5,10-12H,6-9H2,1-2H3,(H,23,25,31)
InChIKeyBTMMEQGMUASHQQ-UHFFFAOYSA-N
XLogP3.15
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 138507422) is 5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CC(C)n1nnnc1-c1cccc(NC(=O)c2cc3sc(N4CCOCC4)nc3cc2F)n1.
What is the InChIKey of 5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is BTMMEQGMUASHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2S/c1-12(2)30-19(26-27-28-30)15-4-3-5-18(23-15)25-20(31)13-10-17-16(11-14(13)22)24-21(33-17)29-6-8-32-9-7-29/h3-5,10-12H,6-9H2,1-2H3,(H,23,25,31).
What are the key properties of 5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-morpholin-4-yl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 138507422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).