4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C19H18IN3O3S2 — CID 4572291

IUPAC4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(I)cc1
InChIInChI=1S/C19H18IN3O3S2/c20-14-6-4-13(5-7-14)18(24)22-19-21-16-9-8-15(12-17(16)27-19)28(25,26)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,21,22,24)
InChIKeyRNJKFOMZVDCPGU-UHFFFAOYSA-N
MW527.41 g/mol
LogP4.33
Rot. Bonds4

About 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4572291) has the molecular formula C19H18IN3O3S2 and a molecular weight of 527.41 g/mol. Its IUPAC name is 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4572291
Molecular FormulaC19H18IN3O3S2
Molecular Weight527.41 g/mol
Exact Mass526.98
IUPAC Name4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(I)cc1
InChIInChI=1S/C19H18IN3O3S2/c20-14-6-4-13(5-7-14)18(24)22-19-21-16-9-8-15(12-17(16)27-19)28(25,26)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,21,22,24)
InChIKeyRNJKFOMZVDCPGU-UHFFFAOYSA-N
XLogP4.33
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3464705
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
4-iodo-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 5151234
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4172951
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235325

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 4572291) is 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is RNJKFOMZVDCPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O3S2/c20-14-6-4-13(5-7-14)18(24)22-19-21-16-9-8-15(12-17(16)27-19)28(25,26)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,21,22,24).
What are the key properties of 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 527.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4572291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).