N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C29H28N4O2S — CID 22523664

IUPACN-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCOc1cccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc23)c1
InChIInChI=1S/C29H28N4O2S/c1-35-24-9-5-8-21(16-24)25-19-33-26-11-10-22(17-27(26)36-29(33)31-25)28(34)30-23-12-14-32(15-13-23)18-20-6-3-2-4-7-20/h2-11,16-17,19,23H,12-15,18H2,1H3,(H,30,34)
InChIKeyYTXMJHFHUZFWIX-UHFFFAOYSA-N
MW496.64 g/mol
LogP5.62
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 22523664) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID22523664
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCOc1cccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc23)c1
InChIInChI=1S/C29H28N4O2S/c1-35-24-9-5-8-21(16-24)25-19-33-26-11-10-22(17-27(26)36-29(33)31-25)28(34)30-23-12-14-32(15-13-23)18-20-6-3-2-4-7-20/h2-11,16-17,19,23H,12-15,18H2,1H3,(H,30,34)
InChIKeyYTXMJHFHUZFWIX-UHFFFAOYSA-N
XLogP5.62
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 22523664) is N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is COc1cccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc23)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is YTXMJHFHUZFWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-35-24-9-5-8-21(16-24)25-19-33-26-11-10-22(17-27(26)36-29(33)31-25)28(34)30-23-12-14-32(15-13-23)18-20-6-3-2-4-7-20/h2-11,16-17,19,23H,12-15,18H2,1H3,(H,30,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 22523664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).