N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C16H17N3O2S — CID 3329816

IUPACN-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C16H17N3O2S/c1-4-10(3)17-14(20)12-8-11-15(22-12)18-13-9(2)6-5-7-19(13)16(11)21/h5-8,10H,4H2,1-3H3,(H,17,20)
InChIKeyUISFMNZACUZOOH-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.75
Rot. Bonds3

About N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 3329816) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID3329816
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C16H17N3O2S/c1-4-10(3)17-14(20)12-8-11-15(22-12)18-13-9(2)6-5-7-19(13)16(11)21/h5-8,10H,4H2,1-3H3,(H,17,20)
InChIKeyUISFMNZACUZOOH-UHFFFAOYSA-N
XLogP2.75
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 3329816) is N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1.
What is the InChIKey of N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is UISFMNZACUZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-10(3)17-14(20)12-8-11-15(22-12)18-13-9(2)6-5-7-19(13)16(11)21/h5-8,10H,4H2,1-3H3,(H,17,20).
What are the key properties of N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 3329816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).