(8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C13H15N3O3S — CID 169199512

IUPAC(8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESN#Cc1csc(CNC(=O)[C@@H]2CC3(CN2)OCCO3)c1
InChIInChI=1S/C13H15N3O3S/c14-5-9-3-10(20-7-9)6-15-12(17)11-4-13(8-16-11)18-1-2-19-13/h3,7,11,16H,1-2,4,6,8H2,(H,15,17)/t11-/m0/s1
InChIKeyZHCXJDKODKEOMN-NSHDSACASA-N
MW293.35 g/mol
LogP0.34
Rot. Bonds3

About (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169199512) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169199512
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESN#Cc1csc(CNC(=O)[C@@H]2CC3(CN2)OCCO3)c1
InChIInChI=1S/C13H15N3O3S/c14-5-9-3-10(20-7-9)6-15-12(17)11-4-13(8-16-11)18-1-2-19-13/h3,7,11,16H,1-2,4,6,8H2,(H,15,17)/t11-/m0/s1
InChIKeyZHCXJDKODKEOMN-NSHDSACASA-N
XLogP0.34
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169199512) is (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is N#Cc1csc(CNC(=O)[C@@H]2CC3(CN2)OCCO3)c1.
What is the InChIKey of (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is ZHCXJDKODKEOMN-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O3S/c14-5-9-3-10(20-7-9)6-15-12(17)11-4-13(8-16-11)18-1-2-19-13/h3,7,11,16H,1-2,4,6,8H2,(H,15,17)/t11-/m0/s1.
What are the key properties of (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 293.35 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(4-cyanothiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169199512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).