7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide

C17H22N4OS — CID 2989230

IUPAC7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2nc3c(cc2c1N)C1CCN3CC1
InChIInChI=1S/C17H22N4OS/c1-3-20(4-2)17(22)14-13(18)12-9-11-10-5-7-21(8-6-10)15(11)19-16(12)23-14/h9-10H,3-8,18H2,1-2H3
InChIKeyOEHZMWGPXZQWOH-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.06
Rot. Bonds3

About 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide

7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide (PubChem CID 2989230) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound Name7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide
PubChem CID2989230
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2nc3c(cc2c1N)C1CCN3CC1
InChIInChI=1S/C17H22N4OS/c1-3-20(4-2)17(22)14-13(18)12-9-11-10-5-7-21(8-6-10)15(11)19-16(12)23-14/h9-10H,3-8,18H2,1-2H3
InChIKeyOEHZMWGPXZQWOH-UHFFFAOYSA-N
XLogP3.06
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide?
The IUPAC name of 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide (CID 2989230) is 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide.
What is the SMILES notation for 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide?
The canonical SMILES for 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide is CCN(CC)C(=O)c1sc2nc3c(cc2c1N)C1CCN3CC1.
What is the InChIKey of 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide?
The InChIKey is OEHZMWGPXZQWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-20(4-2)17(22)14-13(18)12-9-11-10-5-7-21(8-6-10)15(11)19-16(12)23-14/h9-10H,3-8,18H2,1-2H3.
What are the key properties of 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide?
7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N,N-diethyl-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 2989230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).