N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide

C18H21N5O3S — CID 175650097

IUPACN-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
SMILESCN(C(=O)c1cnn(C)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C18H21N5O3S/c1-21-12-13(11-19-21)18(24)22(2)14-7-9-23(10-8-14)17-15-5-3-4-6-16(15)27(25,26)20-17/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyVESOGWFAPMRJBH-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.11
Rot. Bonds2

About N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide

N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide (PubChem CID 175650097) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
PubChem CID175650097
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC NameN-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
SMILESCN(C(=O)c1cnn(C)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C18H21N5O3S/c1-21-12-13(11-19-21)18(24)22(2)14-7-9-23(10-8-14)17-15-5-3-4-6-16(15)27(25,26)20-17/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyVESOGWFAPMRJBH-UHFFFAOYSA-N
XLogP1.11
TPSA87.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide (CID 175650097) is N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide is CN(C(=O)c1cnn(C)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide?
The InChIKey is VESOGWFAPMRJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-21-12-13(11-19-21)18(24)22(2)14-7-9-23(10-8-14)17-15-5-3-4-6-16(15)27(25,26)20-17/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide?
N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 175650097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).