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

C24H22FN5O2S — CID 155153286

IUPAC[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H22FN5O2S/c1-32-22-19(12-16(14-27-22)15-2-7-20-21(13-15)33-24(26)28-20)23(31)30-10-8-29(9-11-30)18-5-3-17(25)4-6-18/h2-7,12-14H,8-11H2,1H3,(H2,26,28)
InChIKeyKQGJIMKMWUGLKF-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.05
Rot. Bonds4

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

[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 155153286) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID155153286
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H22FN5O2S/c1-32-22-19(12-16(14-27-22)15-2-7-20-21(13-15)33-24(26)28-20)23(31)30-10-8-29(9-11-30)18-5-3-17(25)4-6-18/h2-7,12-14H,8-11H2,1H3,(H2,26,28)
InChIKeyKQGJIMKMWUGLKF-UHFFFAOYSA-N
XLogP4.05
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)piperazin-1-yl]methanone?
The IUPAC name of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 155153286) is [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is KQGJIMKMWUGLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-32-22-19(12-16(14-27-22)15-2-7-20-21(13-15)33-24(26)28-20)23(31)30-10-8-29(9-11-30)18-5-3-17(25)4-6-18/h2-7,12-14H,8-11H2,1H3,(H2,26,28).
What are the key properties of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 463.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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)piperazin-1-yl]methanone is sourced from PubChem (CID 155153286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).