N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide

C19H21N5O2S — CID 110224306

IUPACN-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide
SMILESCc1cc(C(=O)NC(c2nc3c4c(C)c(C)oc4ncn3n2)C(C)C)cs1
InChIInChI=1S/C19H21N5O2S/c1-9(2)15(21-18(25)13-6-10(3)27-7-13)16-22-17-14-11(4)12(5)26-19(14)20-8-24(17)23-16/h6-9,15H,1-5H3,(H,21,25)
InChIKeyASZQLISCQWTIDD-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.98
Rot. Bonds4

About N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide

N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide (PubChem CID 110224306) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide
PubChem CID110224306
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide
SMILESCc1cc(C(=O)NC(c2nc3c4c(C)c(C)oc4ncn3n2)C(C)C)cs1
InChIInChI=1S/C19H21N5O2S/c1-9(2)15(21-18(25)13-6-10(3)27-7-13)16-22-17-14-11(4)12(5)26-19(14)20-8-24(17)23-16/h6-9,15H,1-5H3,(H,21,25)
InChIKeyASZQLISCQWTIDD-UHFFFAOYSA-N
XLogP3.98
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide?
The IUPAC name of N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide (CID 110224306) is N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide?
The canonical SMILES for N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide is Cc1cc(C(=O)NC(c2nc3c4c(C)c(C)oc4ncn3n2)C(C)C)cs1.
What is the InChIKey of N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide?
The InChIKey is ASZQLISCQWTIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-9(2)15(21-18(25)13-6-10(3)27-7-13)16-22-17-14-11(4)12(5)26-19(14)20-8-24(17)23-16/h6-9,15H,1-5H3,(H,21,25).
What are the key properties of N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide?
N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide has a molecular weight of 383.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylpropyl]-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 110224306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).