ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide

C22H29N3O2S — CID 162380199

IUPACethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide
SMILESCC.CCc1ccc2nc(N(Cc3cnco3)C(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C20H23N3O2S.C2H6/c1-2-14-8-9-17-18(10-14)26-20(22-17)23(12-16-11-21-13-25-16)19(24)15-6-4-3-5-7-15;1-2/h8-11,13,15H,2-7,12H2,1H3;1-2H3
InChIKeyKEGMTGYQIBMQAC-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.99
Rot. Bonds5

About ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide

ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide (PubChem CID 162380199) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide.

Molecular Properties

Compound Nameethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide
PubChem CID162380199
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Nameethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide
SMILESCC.CCc1ccc2nc(N(Cc3cnco3)C(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C20H23N3O2S.C2H6/c1-2-14-8-9-17-18(10-14)26-20(22-17)23(12-16-11-21-13-25-16)19(24)15-6-4-3-5-7-15;1-2/h8-11,13,15H,2-7,12H2,1H3;1-2H3
InChIKeyKEGMTGYQIBMQAC-UHFFFAOYSA-N
XLogP5.99
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide?
The IUPAC name of ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide (CID 162380199) is ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide.
What is the SMILES notation for ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide?
The canonical SMILES for ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide is CC.CCc1ccc2nc(N(Cc3cnco3)C(=O)C3CCCCC3)sc2c1.
What is the InChIKey of ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide?
The InChIKey is KEGMTGYQIBMQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.C2H6/c1-2-14-8-9-17-18(10-14)26-20(22-17)23(12-16-11-21-13-25-16)19(24)15-6-4-3-5-7-15;1-2/h8-11,13,15H,2-7,12H2,1H3;1-2H3.
What are the key properties of ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide?
ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide has a molecular weight of 399.56 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(1,3-oxazol-5-ylmethyl)cyclohexanecarboxamide is sourced from PubChem (CID 162380199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).