1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone

C17H18N4OS — CID 164634255

IUPAC1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone
SMILESCn1cc([C@H]2CCCN(C(=O)c3ccc4ncsc4c3)C2)cn1
InChIInChI=1S/C17H18N4OS/c1-20-9-14(8-19-20)13-3-2-6-21(10-13)17(22)12-4-5-15-16(7-12)23-11-18-15/h4-5,7-9,11,13H,2-3,6,10H2,1H3/t13-/m0/s1
InChIKeyNKKYCRXFARUKNP-ZDUSSCGKSA-N
MW326.43 g/mol
LogP3.05
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone

1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone (PubChem CID 164634255) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone
PubChem CID164634255
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone
SMILESCn1cc([C@H]2CCCN(C(=O)c3ccc4ncsc4c3)C2)cn1
InChIInChI=1S/C17H18N4OS/c1-20-9-14(8-19-20)13-3-2-6-21(10-13)17(22)12-4-5-15-16(7-12)23-11-18-15/h4-5,7-9,11,13H,2-3,6,10H2,1H3/t13-/m0/s1
InChIKeyNKKYCRXFARUKNP-ZDUSSCGKSA-N
XLogP3.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone (CID 164634255) is 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone is Cn1cc([C@H]2CCCN(C(=O)c3ccc4ncsc4c3)C2)cn1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is NKKYCRXFARUKNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-20-9-14(8-19-20)13-3-2-6-21(10-13)17(22)12-4-5-15-16(7-12)23-11-18-15/h4-5,7-9,11,13H,2-3,6,10H2,1H3/t13-/m0/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 326.43 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 164634255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).