2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C18H22N6O2S2 — CID 648779

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1
InChIInChI=1S/C18H22N6O2S2/c1-2-26-13-8-9-14-15(10-13)28-17(19-14)20-16(25)11-27-18-21-22-23-24(18)12-6-4-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,19,20,25)
InChIKeyMTAVMRDIGKGDCV-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.92
Rot. Bonds7

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 648779) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID648779
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1
InChIInChI=1S/C18H22N6O2S2/c1-2-26-13-8-9-14-15(10-13)28-17(19-14)20-16(25)11-27-18-21-22-23-24(18)12-6-4-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,19,20,25)
InChIKeyMTAVMRDIGKGDCV-UHFFFAOYSA-N
XLogP3.92
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 648779) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MTAVMRDIGKGDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-2-26-13-8-9-14-15(10-13)28-17(19-14)20-16(25)11-27-18-21-22-23-24(18)12-6-4-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,19,20,25).
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 418.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 648779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).