2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide

C14H18N4O2S2 — CID 2920098

IUPAC2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
SMILESNc1nc(SCC(=O)NCCCO)nc2sc3c(c12)CCC3
InChIInChI=1S/C14H18N4O2S2/c15-12-11-8-3-1-4-9(8)22-13(11)18-14(17-12)21-7-10(20)16-5-2-6-19/h19H,1-7H2,(H,16,20)(H2,15,17,18)
InChIKeyMWOBDCMWTKXZNU-UHFFFAOYSA-N
MW338.46 g/mol
LogP1.35
Rot. Bonds6

About 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide

2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide (PubChem CID 2920098) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
PubChem CID2920098
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
SMILESNc1nc(SCC(=O)NCCCO)nc2sc3c(c12)CCC3
InChIInChI=1S/C14H18N4O2S2/c15-12-11-8-3-1-4-9(8)22-13(11)18-14(17-12)21-7-10(20)16-5-2-6-19/h19H,1-7H2,(H,16,20)(H2,15,17,18)
InChIKeyMWOBDCMWTKXZNU-UHFFFAOYSA-N
XLogP1.35
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide 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 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide (CID 2920098) is 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide is Nc1nc(SCC(=O)NCCCO)nc2sc3c(c12)CCC3.
What is the InChIKey of 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide?
The InChIKey is MWOBDCMWTKXZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c15-12-11-8-3-1-4-9(8)22-13(11)18-14(17-12)21-7-10(20)16-5-2-6-19/h19H,1-7H2,(H,16,20)(H2,15,17,18).
What are the key properties of 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide?
2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 338.46 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 2920098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).