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

C16H15N3O2S — CID 2158349

IUPACN-cyclopentyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(NC1CCCC1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C16H15N3O2S/c20-14(17-10-5-1-2-6-10)12-9-11-15(22-12)18-13-7-3-4-8-19(13)16(11)21/h3-4,7-10H,1-2,5-6H2,(H,17,20)
InChIKeyNURSLTMIXGKADE-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.58
Rot. Bonds2

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

N-cyclopentyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2158349) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-cyclopentyl-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-cyclopentyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2158349
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-cyclopentyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(NC1CCCC1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C16H15N3O2S/c20-14(17-10-5-1-2-6-10)12-9-11-15(22-12)18-13-7-3-4-8-19(13)16(11)21/h3-4,7-10H,1-2,5-6H2,(H,17,20)
InChIKeyNURSLTMIXGKADE-UHFFFAOYSA-N
XLogP2.58
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-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-cyclopentyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2158349) is N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is O=C(NC1CCCC1)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of N-cyclopentyl-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 NURSLTMIXGKADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-14(17-10-5-1-2-6-10)12-9-11-15(22-12)18-13-7-3-4-8-19(13)16(11)21/h3-4,7-10H,1-2,5-6H2,(H,17,20).
What are the key properties of N-cyclopentyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-cyclopentyl-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 313.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-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 2158349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).