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

C16H22N4OS — CID 51113306

IUPAC3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide
SMILESCc1nc(NCCC(=O)NC(C)C)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H22N4OS/c1-9(2)18-13(21)7-8-17-15-14-11-5-4-6-12(11)22-16(14)20-10(3)19-15/h9H,4-8H2,1-3H3,(H,18,21)(H,17,19,20)
InChIKeyOSVQGKWLTUISCY-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.82
Rot. Bonds5

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

3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide (PubChem CID 51113306) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide
PubChem CID51113306
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide
SMILESCc1nc(NCCC(=O)NC(C)C)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H22N4OS/c1-9(2)18-13(21)7-8-17-15-14-11-5-4-6-12(11)22-16(14)20-10(3)19-15/h9H,4-8H2,1-3H3,(H,18,21)(H,17,19,20)
InChIKeyOSVQGKWLTUISCY-UHFFFAOYSA-N
XLogP2.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide (CID 51113306) is 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide is Cc1nc(NCCC(=O)NC(C)C)c2c3c(sc2n1)CCC3.
What is the InChIKey of 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide?
The InChIKey is OSVQGKWLTUISCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-9(2)18-13(21)7-8-17-15-14-11-5-4-6-12(11)22-16(14)20-10(3)19-15/h9H,4-8H2,1-3H3,(H,18,21)(H,17,19,20).
What are the key properties of 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide?
3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide has a molecular weight of 318.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 51113306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).