4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C16H21N3O2S — CID 4885208

IUPAC4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCCCC(C)NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIInChI=1S/C16H21N3O2S/c1-4-6-9(2)17-14(20)13-10(3)12-15(22-13)18-11-7-5-8-19(11)16(12)21/h9H,4-8H2,1-3H3,(H,17,20)
InChIKeyMOGZYUIZHSEBHQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.63
Rot. Bonds4

About 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 4885208) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID4885208
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCCCC(C)NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIInChI=1S/C16H21N3O2S/c1-4-6-9(2)17-14(20)13-10(3)12-15(22-13)18-11-7-5-8-19(11)16(12)21/h9H,4-8H2,1-3H3,(H,17,20)
InChIKeyMOGZYUIZHSEBHQ-UHFFFAOYSA-N
XLogP2.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 4885208) is 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is CCCC(C)NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3.
What is the InChIKey of 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is MOGZYUIZHSEBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-4-6-9(2)17-14(20)13-10(3)12-15(22-13)18-11-7-5-8-19(11)16(12)21/h9H,4-8H2,1-3H3,(H,17,20).
What are the key properties of 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 4885208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).