N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide

C19H23N5O3S2 — CID 162523116

IUPACN-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)N1CCC(C)(C(=O)Nc2ccc3scnc3c2)CC1
InChIInChI=1S/C19H23N5O3S2/c1-13-17(11-23(3)22-13)29(26,27)24-8-6-19(2,7-9-24)18(25)21-14-4-5-16-15(10-14)20-12-28-16/h4-5,10-12H,6-9H2,1-3H3,(H,21,25)
InChIKeyVQFNRIBWQYYKCX-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.77
Rot. Bonds4

About N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide

N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide (PubChem CID 162523116) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide
PubChem CID162523116
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC NameN-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)N1CCC(C)(C(=O)Nc2ccc3scnc3c2)CC1
InChIInChI=1S/C19H23N5O3S2/c1-13-17(11-23(3)22-13)29(26,27)24-8-6-19(2,7-9-24)18(25)21-14-4-5-16-15(10-14)20-12-28-16/h4-5,10-12H,6-9H2,1-3H3,(H,21,25)
InChIKeyVQFNRIBWQYYKCX-UHFFFAOYSA-N
XLogP2.77
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide (CID 162523116) is N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide is Cc1nn(C)cc1S(=O)(=O)N1CCC(C)(C(=O)Nc2ccc3scnc3c2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide?
The InChIKey is VQFNRIBWQYYKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-13-17(11-23(3)22-13)29(26,27)24-8-6-19(2,7-9-24)18(25)21-14-4-5-16-15(10-14)20-12-28-16/h4-5,10-12H,6-9H2,1-3H3,(H,21,25).
What are the key properties of N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide?
N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 162523116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).