N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide

C17H18BrN5OS — CID 171997949

IUPACN-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC2CCCN(c3nc4ccc(Br)cc4s3)C2)n1
InChIInChI=1S/C17H18BrN5OS/c1-22-8-6-14(21-22)16(24)19-12-3-2-7-23(10-12)17-20-13-5-4-11(18)9-15(13)25-17/h4-6,8-9,12H,2-3,7,10H2,1H3,(H,19,24)
InChIKeyJKOAEYKLOGJXMY-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.19
Rot. Bonds3

About N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide

N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 171997949) has the molecular formula C17H18BrN5OS and a molecular weight of 420.34 g/mol. Its IUPAC name is N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide
PubChem CID171997949
Molecular FormulaC17H18BrN5OS
Molecular Weight420.34 g/mol
Exact Mass419.04
IUPAC NameN-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC2CCCN(c3nc4ccc(Br)cc4s3)C2)n1
InChIInChI=1S/C17H18BrN5OS/c1-22-8-6-14(21-22)16(24)19-12-3-2-7-23(10-12)17-20-13-5-4-11(18)9-15(13)25-17/h4-6,8-9,12H,2-3,7,10H2,1H3,(H,19,24)
InChIKeyJKOAEYKLOGJXMY-UHFFFAOYSA-N
XLogP3.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide (CID 171997949) is N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NC2CCCN(c3nc4ccc(Br)cc4s3)C2)n1.
What is the InChIKey of N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is JKOAEYKLOGJXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5OS/c1-22-8-6-14(21-22)16(24)19-12-3-2-7-23(10-12)17-20-13-5-4-11(18)9-15(13)25-17/h4-6,8-9,12H,2-3,7,10H2,1H3,(H,19,24).
What are the key properties of N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide?
N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 420.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 171997949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).