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

C21H23FN8OS — CID 138507421

IUPAC2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCCCCNc1nc2cc(F)c(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)cc2s1
InChIInChI=1S/C21H23FN8OS/c1-4-5-9-23-21-25-16-11-14(22)13(10-17(16)32-21)20(31)26-18-8-6-7-15(24-18)19-27-28-29-30(19)12(2)3/h6-8,10-12H,4-5,9H2,1-3H3,(H,23,25)(H,24,26,31)
InChIKeyZSKGLEWGUDWCLT-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.53
Rot. Bonds8

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

2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 138507421) has the molecular formula C21H23FN8OS and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID138507421
Molecular FormulaC21H23FN8OS
Molecular Weight454.54 g/mol
Exact Mass454.17
IUPAC Name2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCCCCNc1nc2cc(F)c(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)cc2s1
InChIInChI=1S/C21H23FN8OS/c1-4-5-9-23-21-25-16-11-14(22)13(10-17(16)32-21)20(31)26-18-8-6-7-15(24-18)19-27-28-29-30(19)12(2)3/h6-8,10-12H,4-5,9H2,1-3H3,(H,23,25)(H,24,26,31)
InChIKeyZSKGLEWGUDWCLT-UHFFFAOYSA-N
XLogP4.53
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
CID 159186223
2-cyclopropyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-[1,3]thiazolo[4,5-c]pyridine-6-carboxamide
CID 138507426
benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135388394
2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146604380
3-fluoro-N-[6-(2-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide
CID 159068821
5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide)
CID 165005733
2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
CID 153276703
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]benzamide
CID 135376044
5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 158635510
5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
CID 159722539
6-ethylsulfonyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 157296522
2-butanoyl-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
CID 149483145

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 138507421) is 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CCCCNc1nc2cc(F)c(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)cc2s1.
What is the InChIKey of 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZSKGLEWGUDWCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8OS/c1-4-5-9-23-21-25-16-11-14(22)13(10-17(16)32-21)20(31)26-18-8-6-7-15(24-18)19-27-28-29-30(19)12(2)3/h6-8,10-12H,4-5,9H2,1-3H3,(H,23,25)(H,24,26,31).
What are the key properties of 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 454.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 138507421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).