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

C17H18BrN5OS — CID 172892678

IUPACN-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC1CCCN(c2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C17H18BrN5OS/c1-22-14(6-7-19-22)16(24)20-12-3-2-8-23(10-12)17-21-13-5-4-11(18)9-15(13)25-17/h4-7,9,12H,2-3,8,10H2,1H3,(H,20,24)
InChIKeyTWTURBLBHQYJPP-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.19
Rot. Bonds3

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

N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 172892678) 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]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide
PubChem CID172892678
Molecular FormulaC17H18BrN5OS
Molecular Weight420.34 g/mol
Exact Mass419.04
IUPAC NameN-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC1CCCN(c2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C17H18BrN5OS/c1-22-14(6-7-19-22)16(24)20-12-3-2-8-23(10-12)17-21-13-5-4-11(18)9-15(13)25-17/h4-7,9,12H,2-3,8,10H2,1H3,(H,20,24)
InChIKeyTWTURBLBHQYJPP-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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Related Compounds

N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 171997949
2-methyl-N-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-3-yl]pyrazole-3-carboxamide
CID 172892664
N-[1-(6-ethyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 171997524
N-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
CID 171335662
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 45197201
2-methyl-N-[(3R)-1-pyridin-2-ylpiperidin-3-yl]pyrazole-3-carboxamide
CID 124573399
2-methyl-N-[(3R)-1-(6-methyl-2-pyridinyl)piperidin-3-yl]pyrazole-3-carboxamide
CID 125023608
N-[1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-2-methylpyrazole-3-carboxamide
CID 172892155
N-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide
CID 172891341
N-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]pyridine-3-carboxamide
CID 175651185
N-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide
CID 175651152
5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide (CID 172892678) is N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC1CCCN(c2nc3ccc(Br)cc3s2)C1.
What is the InChIKey of N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is TWTURBLBHQYJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5OS/c1-22-14(6-7-19-22)16(24)20-12-3-2-8-23(10-12)17-21-13-5-4-11(18)9-15(13)25-17/h4-7,9,12H,2-3,8,10H2,1H3,(H,20,24).
What are the key properties of N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide?
N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-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]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 172892678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).