N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide

C23H27N3O3S — CID 20889585

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-28-19-9-6-16(14-20(19)29-2)10-11-24-22(27)17-7-8-18-21(15-17)30-23(25-18)26-12-4-3-5-13-26/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,27)
InChIKeyWUSLECJBFMIRRY-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.28
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 20889585) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID20889585
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-28-19-9-6-16(14-20(19)29-2)10-11-24-22(27)17-7-8-18-21(15-17)30-23(25-18)26-12-4-3-5-13-26/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,27)
InChIKeyWUSLECJBFMIRRY-UHFFFAOYSA-N
XLogP4.28
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide (CID 20889585) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is WUSLECJBFMIRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-28-19-9-6-16(14-20(19)29-2)10-11-24-22(27)17-7-8-18-21(15-17)30-23(25-18)26-12-4-3-5-13-26/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 20889585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).