N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C13H13N3O3S2 — CID 103849254

IUPACN-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NCC1(O)CCOC1)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H13N3O3S2/c17-10(14-6-13(18)1-3-19-7-13)9-5-8-11(21-9)15-12-16(8)2-4-20-12/h2,4-5,18H,1,3,6-7H2,(H,14,17)
InChIKeyQYGCSOLVCNDKKU-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.49
Rot. Bonds3

About N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 103849254) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID103849254
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC NameN-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NCC1(O)CCOC1)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H13N3O3S2/c17-10(14-6-13(18)1-3-19-7-13)9-5-8-11(21-9)15-12-16(8)2-4-20-12/h2,4-5,18H,1,3,6-7H2,(H,14,17)
InChIKeyQYGCSOLVCNDKKU-UHFFFAOYSA-N
XLogP1.49
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 103849254) is N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is O=C(NCC1(O)CCOC1)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is QYGCSOLVCNDKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c17-10(14-6-13(18)1-3-19-7-13)9-5-8-11(21-9)15-12-16(8)2-4-20-12/h2,4-5,18H,1,3,6-7H2,(H,14,17).
What are the key properties of N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 103849254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).