3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide

C21H26N2O3S — CID 126801489

IUPAC3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide
SMILESCCOC1CC(C(=O)NC2CCCc3nc(-c4ccc(OC)cc4)sc32)C1
InChIInChI=1S/C21H26N2O3S/c1-3-26-16-11-14(12-16)20(24)22-17-5-4-6-18-19(17)27-21(23-18)13-7-9-15(25-2)10-8-13/h7-10,14,16-17H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyCVNLSEJGDRDTAI-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.13
Rot. Bonds6

About 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide

3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide (PubChem CID 126801489) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide
PubChem CID126801489
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide
SMILESCCOC1CC(C(=O)NC2CCCc3nc(-c4ccc(OC)cc4)sc32)C1
InChIInChI=1S/C21H26N2O3S/c1-3-26-16-11-14(12-16)20(24)22-17-5-4-6-18-19(17)27-21(23-18)13-7-9-15(25-2)10-8-13/h7-10,14,16-17H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyCVNLSEJGDRDTAI-UHFFFAOYSA-N
XLogP4.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide (CID 126801489) is 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide is CCOC1CC(C(=O)NC2CCCc3nc(-c4ccc(OC)cc4)sc32)C1.
What is the InChIKey of 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide?
The InChIKey is CVNLSEJGDRDTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-26-16-11-14(12-16)20(24)22-17-5-4-6-18-19(17)27-21(23-18)13-7-9-15(25-2)10-8-13/h7-10,14,16-17H,3-6,11-12H2,1-2H3,(H,22,24).
What are the key properties of 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide?
3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 126801489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).