6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide

C15H19N3O3S — CID 3149183

IUPAC6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCC1(C)Cc2nc3sc(C(=O)NCCO)c(N)c3cc2CO1
InChIInChI=1S/C15H19N3O3S/c1-15(2)6-10-8(7-21-15)5-9-11(16)12(22-14(9)18-10)13(20)17-3-4-19/h5,19H,3-4,6-7,16H2,1-2H3,(H,17,20)
InChIKeyAUSJWSQEKKHMAL-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.45
Rot. Bonds3

About 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 3149183) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID3149183
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCC1(C)Cc2nc3sc(C(=O)NCCO)c(N)c3cc2CO1
InChIInChI=1S/C15H19N3O3S/c1-15(2)6-10-8(7-21-15)5-9-11(16)12(22-14(9)18-10)13(20)17-3-4-19/h5,19H,3-4,6-7,16H2,1-2H3,(H,17,20)
InChIKeyAUSJWSQEKKHMAL-UHFFFAOYSA-N
XLogP1.45
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide (CID 3149183) is 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide is CC1(C)Cc2nc3sc(C(=O)NCCO)c(N)c3cc2CO1.
What is the InChIKey of 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is AUSJWSQEKKHMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-15(2)6-10-8(7-21-15)5-9-11(16)12(22-14(9)18-10)13(20)17-3-4-19/h5,19H,3-4,6-7,16H2,1-2H3,(H,17,20).
What are the key properties of 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2-hydroxyethyl)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 3149183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).