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

C26H25FN4O2S — CID 155153278

IUPAC[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H25FN4O2S/c1-33-24-21(12-19(14-29-24)18-6-9-22-23(13-18)34-26(28)30-22)25(32)31-10-2-3-17(15-31)11-16-4-7-20(27)8-5-16/h4-9,12-14,17H,2-3,10-11,15H2,1H3,(H2,28,30)/t17-/m0/s1
InChIKeyQYWCTSGZUUDARC-KRWDZBQOSA-N
MW476.58 g/mol
LogP5.18
Rot. Bonds5

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

[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (PubChem CID 155153278) 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]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
PubChem CID155153278
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H25FN4O2S/c1-33-24-21(12-19(14-29-24)18-6-9-22-23(13-18)34-26(28)30-22)25(32)31-10-2-3-17(15-31)11-16-4-7-20(27)8-5-16/h4-9,12-14,17H,2-3,10-11,15H2,1H3,(H2,28,30)/t17-/m0/s1
InChIKeyQYWCTSGZUUDARC-KRWDZBQOSA-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]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (CID 155153278) is [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(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]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is QYWCTSGZUUDARC-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-33-24-21(12-19(14-29-24)18-6-9-22-23(13-18)34-26(28)30-22)25(32)31-10-2-3-17(15-31)11-16-4-7-20(27)8-5-16/h4-9,12-14,17H,2-3,10-11,15H2,1H3,(H2,28,30)/t17-/m0/s1.
What are the key properties of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(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]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 155153278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).