[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone

C26H25FN4O2S — CID 155153407

IUPAC[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H25FN4O2S/c1-33-24-21(13-19(15-29-24)18-4-7-22-23(14-18)34-26(28)30-22)25(32)31-10-8-17(9-11-31)12-16-2-5-20(27)6-3-16/h2-7,13-15,17H,8-12H2,1H3,(H2,28,30)
InChIKeyYXAIFSJCWVKFNN-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.18
Rot. Bonds5

About [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone

[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (PubChem CID 155153407) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
PubChem CID155153407
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H25FN4O2S/c1-33-24-21(13-19(15-29-24)18-4-7-22-23(14-18)34-26(28)30-22)25(32)31-10-8-17(9-11-31)12-16-2-5-20(27)6-3-16/h2-7,13-15,17H,8-12H2,1H3,(H2,28,30)
InChIKeyYXAIFSJCWVKFNN-UHFFFAOYSA-N
XLogP5.18
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (CID 155153407) is [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is YXAIFSJCWVKFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-33-24-21(13-19(15-29-24)18-4-7-22-23(14-18)34-26(28)30-22)25(32)31-10-8-17(9-11-31)12-16-2-5-20(27)6-3-16/h2-7,13-15,17H,8-12H2,1H3,(H2,28,30).
What are the key properties of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 476.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 155153407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).