N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

C22H33N5O2S — CID 15988157

IUPACN-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCCC(CC)CNC(=O)CCCc1nnc2n(CCC)c(=O)c3sccc3n12
InChIInChI=1S/C22H33N5O2S/c1-4-7-9-16(6-3)15-23-19(28)11-8-10-18-24-25-22-26(13-5-2)21(29)20-17(27(18)22)12-14-30-20/h12,14,16H,4-11,13,15H2,1-3H3,(H,23,28)
InChIKeyNGSQGIDENRAWQY-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.17
Rot. Bonds12

About N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 15988157) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
PubChem CID15988157
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC NameN-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCCC(CC)CNC(=O)CCCc1nnc2n(CCC)c(=O)c3sccc3n12
InChIInChI=1S/C22H33N5O2S/c1-4-7-9-16(6-3)15-23-19(28)11-8-10-18-24-25-22-26(13-5-2)21(29)20-17(27(18)22)12-14-30-20/h12,14,16H,4-11,13,15H2,1-3H3,(H,23,28)
InChIKeyNGSQGIDENRAWQY-UHFFFAOYSA-N
XLogP4.17
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The IUPAC name of N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 15988157) is N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.
What is the SMILES notation for N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The canonical SMILES for N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is CCCCC(CC)CNC(=O)CCCc1nnc2n(CCC)c(=O)c3sccc3n12.
What is the InChIKey of N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The InChIKey is NGSQGIDENRAWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-4-7-9-16(6-3)15-23-19(28)11-8-10-18-24-25-22-26(13-5-2)21(29)20-17(27(18)22)12-14-30-20/h12,14,16H,4-11,13,15H2,1-3H3,(H,23,28).
What are the key properties of N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide has a molecular weight of 431.61 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is sourced from PubChem (CID 15988157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).