N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide

C16H17N5O2S — CID 143159780

IUPACN-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
SMILESCN(C)c1ccnc2sc3c(=O)n(NC(=O)C4CCC4)cnc3c12
InChIInChI=1S/C16H17N5O2S/c1-20(2)10-6-7-17-15-11(10)12-13(24-15)16(23)21(8-18-12)19-14(22)9-4-3-5-9/h6-9H,3-5H2,1-2H3,(H,19,22)
InChIKeyUHIGGIJCAZXSRB-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.94
Rot. Bonds3

About N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide

N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide (PubChem CID 143159780) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
PubChem CID143159780
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC NameN-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
SMILESCN(C)c1ccnc2sc3c(=O)n(NC(=O)C4CCC4)cnc3c12
InChIInChI=1S/C16H17N5O2S/c1-20(2)10-6-7-17-15-11(10)12-13(24-15)16(23)21(8-18-12)19-14(22)9-4-3-5-9/h6-9H,3-5H2,1-2H3,(H,19,22)
InChIKeyUHIGGIJCAZXSRB-UHFFFAOYSA-N
XLogP1.94
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide?
The IUPAC name of N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide (CID 143159780) is N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide is CN(C)c1ccnc2sc3c(=O)n(NC(=O)C4CCC4)cnc3c12.
What is the InChIKey of N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide?
The InChIKey is UHIGGIJCAZXSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-20(2)10-6-7-17-15-11(10)12-13(24-15)16(23)21(8-18-12)19-14(22)9-4-3-5-9/h6-9H,3-5H2,1-2H3,(H,19,22).
What are the key properties of N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide?
N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide has a molecular weight of 343.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide is sourced from PubChem (CID 143159780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).