N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C19H21N3O5S3 — CID 16830561

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c2sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C19H21N3O5S3/c1-26-13-5-6-14(27-2)17-16(13)20-19(29-17)21-18(23)12-7-9-22(10-8-12)30(24,25)15-4-3-11-28-15/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,23)
InChIKeyDETZOOFIMFNDJO-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.41
Rot. Bonds6

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 16830561) has the molecular formula C19H21N3O5S3 and a molecular weight of 467.59 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID16830561
Molecular FormulaC19H21N3O5S3
Molecular Weight467.59 g/mol
Exact Mass467.06
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c2sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C19H21N3O5S3/c1-26-13-5-6-14(27-2)17-16(13)20-19(29-17)21-18(23)12-7-9-22(10-8-12)30(24,25)15-4-3-11-28-15/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,23)
InChIKeyDETZOOFIMFNDJO-UHFFFAOYSA-N
XLogP3.41
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830554
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830556
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 2150738
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828534
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 38010763
N-(3,5-dimethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7960898
N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41397830
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26291752
N-(2-methoxy-4-nitrophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830547
N-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830572
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43994655

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 16830561) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is COc1ccc(OC)c2sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is DETZOOFIMFNDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S3/c1-26-13-5-6-14(27-2)17-16(13)20-19(29-17)21-18(23)12-7-9-22(10-8-12)30(24,25)15-4-3-11-28-15/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,23).
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16830561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).