3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide

C18H25N5O2S — CID 69279886

IUPAC3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCN1CCN(c2nc3sc(C(N)=O)c(N)c3c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C18H25N5O2S/c1-18(2)8-10-11(9-25-18)16(23-6-4-22(3)5-7-23)21-17-12(10)13(19)14(26-17)15(20)24/h4-9,19H2,1-3H3,(H2,20,24)
InChIKeyTUGJIOMZFYSYJC-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.58
Rot. Bonds2

About 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide

3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (PubChem CID 69279886) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide.

Molecular Properties

Compound Name3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
PubChem CID69279886
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCN1CCN(c2nc3sc(C(N)=O)c(N)c3c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C18H25N5O2S/c1-18(2)8-10-11(9-25-18)16(23-6-4-22(3)5-7-23)21-17-12(10)13(19)14(26-17)15(20)24/h4-9,19H2,1-3H3,(H2,20,24)
InChIKeyTUGJIOMZFYSYJC-UHFFFAOYSA-N
XLogP1.58
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The IUPAC name of 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (CID 69279886) is 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide.
What is the SMILES notation for 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The canonical SMILES for 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide is CN1CCN(c2nc3sc(C(N)=O)c(N)c3c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The InChIKey is TUGJIOMZFYSYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-18(2)8-10-11(9-25-18)16(23-6-4-22(3)5-7-23)21-17-12(10)13(19)14(26-17)15(20)24/h4-9,19H2,1-3H3,(H2,20,24).
What are the key properties of 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide is sourced from PubChem (CID 69279886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).