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

C22H25N3O3S — CID 20889781

IUPACN-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1
InChIInChI=1S/C22H25N3O3S/c1-2-28-18-6-3-16(4-7-18)9-10-23-21(26)17-5-8-19-20(15-17)29-22(24-19)25-11-13-27-14-12-25/h3-8,15H,2,9-14H2,1H3,(H,23,26)
InChIKeyVDCBGNLWWVWWMI-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.50
Rot. Bonds7

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

N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 20889781) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
PubChem CID20889781
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1
InChIInChI=1S/C22H25N3O3S/c1-2-28-18-6-3-16(4-7-18)9-10-23-21(26)17-5-8-19-20(15-17)29-22(24-19)25-11-13-27-14-12-25/h3-8,15H,2,9-14H2,1H3,(H,23,26)
InChIKeyVDCBGNLWWVWWMI-UHFFFAOYSA-N
XLogP3.50
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide (CID 20889781) is N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide is CCOc1ccc(CCNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is VDCBGNLWWVWWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-28-18-6-3-16(4-7-18)9-10-23-21(26)17-5-8-19-20(15-17)29-22(24-19)25-11-13-27-14-12-25/h3-8,15H,2,9-14H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide?
N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 20889781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).