N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide

C25H27N3O4S — CID 66645110

IUPACN-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
SMILESCOCCn1c(=O)sc2ccc(-c3ccc(CC(C#N)NC(=O)C4CCOCC4)cc3)cc21
InChIInChI=1S/C25H27N3O4S/c1-31-13-10-28-22-15-20(6-7-23(22)33-25(28)30)18-4-2-17(3-5-18)14-21(16-26)27-24(29)19-8-11-32-12-9-19/h2-7,15,19,21H,8-14H2,1H3,(H,27,29)
InChIKeySMPNBXNVAIGGLW-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.35
Rot. Bonds8

About N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide

N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide (PubChem CID 66645110) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
PubChem CID66645110
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
SMILESCOCCn1c(=O)sc2ccc(-c3ccc(CC(C#N)NC(=O)C4CCOCC4)cc3)cc21
InChIInChI=1S/C25H27N3O4S/c1-31-13-10-28-22-15-20(6-7-23(22)33-25(28)30)18-4-2-17(3-5-18)14-21(16-26)27-24(29)19-8-11-32-12-9-19/h2-7,15,19,21H,8-14H2,1H3,(H,27,29)
InChIKeySMPNBXNVAIGGLW-UHFFFAOYSA-N
XLogP3.35
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide (CID 66645110) is N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide is COCCn1c(=O)sc2ccc(-c3ccc(CC(C#N)NC(=O)C4CCOCC4)cc3)cc21.
What is the InChIKey of N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is SMPNBXNVAIGGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-31-13-10-28-22-15-20(6-7-23(22)33-25(28)30)18-4-2-17(3-5-18)14-21(16-26)27-24(29)19-8-11-32-12-9-19/h2-7,15,19,21H,8-14H2,1H3,(H,27,29).
What are the key properties of N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide?
N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 66645110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).