N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide

C22H22N4OS — CID 164875088

IUPACN-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCN1CCC(c2nc3ccc(C(=O)NCc4ccc(C#N)cc4)cc3s2)CC1
InChIInChI=1S/C22H22N4OS/c1-26-10-8-17(9-11-26)22-25-19-7-6-18(12-20(19)28-22)21(27)24-14-16-4-2-15(13-23)3-5-16/h2-7,12,17H,8-11,14H2,1H3,(H,24,27)
InChIKeyUBGPJABBEAILOW-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.91
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide

N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 164875088) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID164875088
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameN-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCN1CCC(c2nc3ccc(C(=O)NCc4ccc(C#N)cc4)cc3s2)CC1
InChIInChI=1S/C22H22N4OS/c1-26-10-8-17(9-11-26)22-25-19-7-6-18(12-20(19)28-22)21(27)24-14-16-4-2-15(13-23)3-5-16/h2-7,12,17H,8-11,14H2,1H3,(H,24,27)
InChIKeyUBGPJABBEAILOW-UHFFFAOYSA-N
XLogP3.91
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide (CID 164875088) is N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide is CN1CCC(c2nc3ccc(C(=O)NCc4ccc(C#N)cc4)cc3s2)CC1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is UBGPJABBEAILOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-26-10-8-17(9-11-26)22-25-19-7-6-18(12-20(19)28-22)21(27)24-14-16-4-2-15(13-23)3-5-16/h2-7,12,17H,8-11,14H2,1H3,(H,24,27).
What are the key properties of N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164875088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).