N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide

C14H16N4OS — CID 172707391

IUPACN-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
SMILESO=C(NCCN1CCSCC1)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C14H16N4OS/c19-14(15-1-2-18-3-5-20-6-4-18)13-11-8-9-7-10(9)12(11)16-17-13/h8H,1-7H2,(H,15,19)
InChIKeyDTSMPZQOTIAGRV-UHFFFAOYSA-N
MW288.38 g/mol
LogP0.60
Rot. Bonds4

About N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide

N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (PubChem CID 172707391) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
PubChem CID172707391
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
SMILESO=C(NCCN1CCSCC1)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C14H16N4OS/c19-14(15-1-2-18-3-5-20-6-4-18)13-11-8-9-7-10(9)12(11)16-17-13/h8H,1-7H2,(H,15,19)
InChIKeyDTSMPZQOTIAGRV-UHFFFAOYSA-N
XLogP0.60
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The IUPAC name of N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (CID 172707391) is N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide.
What is the SMILES notation for N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The canonical SMILES for N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide is O=C(NCCN1CCSCC1)C1=NN=C2C1=CC1=C2C1.
What is the InChIKey of N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The InChIKey is DTSMPZQOTIAGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-14(15-1-2-18-3-5-20-6-4-18)13-11-8-9-7-10(9)12(11)16-17-13/h8H,1-7H2,(H,15,19).
What are the key properties of N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide has a molecular weight of 288.38 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-thiomorpholin-4-ylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide is sourced from PubChem (CID 172707391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).