N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C24H24N4O4S3 — CID 16824078

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
InChIInChI=1S/C24H24N4O4S3/c1-32-19-6-7-20-21(14-19)34-24(26-20)28(16-17-4-2-10-25-15-17)23(29)18-8-11-27(12-9-18)35(30,31)22-5-3-13-33-22/h2-7,10,13-15,18H,8-9,11-12,16H2,1H3
InChIKeyFYEBVBGXUXVGFU-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.40
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 16824078) has the molecular formula C24H24N4O4S3 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID16824078
Molecular FormulaC24H24N4O4S3
Molecular Weight528.68 g/mol
Exact Mass528.10
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
InChIInChI=1S/C24H24N4O4S3/c1-32-19-6-7-20-21(14-19)34-24(26-20)28(16-17-4-2-10-25-15-17)23(29)18-8-11-27(12-9-18)35(30,31)22-5-3-13-33-22/h2-7,10,13-15,18H,8-9,11-12,16H2,1H3
InChIKeyFYEBVBGXUXVGFU-UHFFFAOYSA-N
XLogP4.40
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 16824078) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is COc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is FYEBVBGXUXVGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S3/c1-32-19-6-7-20-21(14-19)34-24(26-20)28(16-17-4-2-10-25-15-17)23(29)18-8-11-27(12-9-18)35(30,31)22-5-3-13-33-22/h2-7,10,13-15,18H,8-9,11-12,16H2,1H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16824078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).