N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide

C20H19N5OS2 — CID 73167638

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc2nsnc2c1
InChIInChI=1S/C20H19N5OS2/c26-19(14-5-6-15-17(11-14)24-28-23-15)21-12-13-7-9-25(10-8-13)20-22-16-3-1-2-4-18(16)27-20/h1-6,11,13H,7-10,12H2,(H,21,26)
InChIKeyAQRURCOIZXLPDJ-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.95
Rot. Bonds4

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 73167638) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID73167638
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc2nsnc2c1
InChIInChI=1S/C20H19N5OS2/c26-19(14-5-6-15-17(11-14)24-28-23-15)21-12-13-7-9-25(10-8-13)20-22-16-3-1-2-4-18(16)27-20/h1-6,11,13H,7-10,12H2,(H,21,26)
InChIKeyAQRURCOIZXLPDJ-UHFFFAOYSA-N
XLogP3.95
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 73167638) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc2nsnc2c1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is AQRURCOIZXLPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c26-19(14-5-6-15-17(11-14)24-28-23-15)21-12-13-7-9-25(10-8-13)20-22-16-3-1-2-4-18(16)27-20/h1-6,11,13H,7-10,12H2,(H,21,26).
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 73167638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).