N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

C22H25N5O2S — CID 50761797

IUPACN-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCCCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3)nnc12
InChIInChI=1S/C22H25N5O2S/c1-2-3-7-13-26-21(29)20-17(12-14-30-20)27-18(24-25-22(26)27)10-11-19(28)23-15-16-8-5-4-6-9-16/h4-6,8-9,12,14H,2-3,7,10-11,13,15H2,1H3,(H,23,28)
InChIKeyVCLLTZWXPOZCPR-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.54
Rot. Bonds9

About N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (PubChem CID 50761797) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
PubChem CID50761797
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCCCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3)nnc12
InChIInChI=1S/C22H25N5O2S/c1-2-3-7-13-26-21(29)20-17(12-14-30-20)27-18(24-25-22(26)27)10-11-19(28)23-15-16-8-5-4-6-9-16/h4-6,8-9,12,14H,2-3,7,10-11,13,15H2,1H3,(H,23,28)
InChIKeyVCLLTZWXPOZCPR-UHFFFAOYSA-N
XLogP3.54
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761827
N-[(4-fluorophenyl)methyl]-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761768
N-[(4-fluorophenyl)methyl]-3-(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)propanamide
CID 50761947
3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid
CID 121020823
3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761970
N-[(2-fluorophenyl)methyl]-3-(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)propanamide
CID 50743043
N-(1-benzylpiperidin-4-yl)-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50762015
N-[(3-methoxyphenyl)methyl]-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 20904713
3-(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)-N-prop-2-enylpropanamide
CID 50743146
3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 50761631
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 20904640
12-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 45498750

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The IUPAC name of N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (CID 50761797) is N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The canonical SMILES for N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is CCCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3)nnc12.
What is the InChIKey of N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The InChIKey is VCLLTZWXPOZCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-2-3-7-13-26-21(29)20-17(12-14-30-20)27-18(24-25-22(26)27)10-11-19(28)23-15-16-8-5-4-6-9-16/h4-6,8-9,12,14H,2-3,7,10-11,13,15H2,1H3,(H,23,28).
What are the key properties of N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide has a molecular weight of 423.54 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is sourced from PubChem (CID 50761797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).