N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

C20H28N6OS — CID 53038622

IUPACN-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSC1=NNC2C3CC(c4ccc(C)cc4)NN3C=CN12
InChIInChI=1S/C20H28N6OS/c1-3-4-9-21-18(27)13-28-20-23-22-19-17-12-16(15-7-5-14(2)6-8-15)24-26(17)11-10-25(19)20/h5-8,10-11,16-17,19,22,24H,3-4,9,12-13H2,1-2H3,(H,21,27)
InChIKeyUSLZJZRJINGJEI-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.25
Rot. Bonds6

About N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (PubChem CID 53038622) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
PubChem CID53038622
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC NameN-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSC1=NNC2C3CC(c4ccc(C)cc4)NN3C=CN12
InChIInChI=1S/C20H28N6OS/c1-3-4-9-21-18(27)13-28-20-23-22-19-17-12-16(15-7-5-14(2)6-8-15)24-26(17)11-10-25(19)20/h5-8,10-11,16-17,19,22,24H,3-4,9,12-13H2,1-2H3,(H,21,27)
InChIKeyUSLZJZRJINGJEI-UHFFFAOYSA-N
XLogP2.25
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (CID 53038622) is N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is CCCCNC(=O)CSC1=NNC2C3CC(c4ccc(C)cc4)NN3C=CN12.
What is the InChIKey of N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The InChIKey is USLZJZRJINGJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-3-4-9-21-18(27)13-28-20-23-22-19-17-12-16(15-7-5-14(2)6-8-15)24-26(17)11-10-25(19)20/h5-8,10-11,16-17,19,22,24H,3-4,9,12-13H2,1-2H3,(H,21,27).
What are the key properties of N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide has a molecular weight of 400.55 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 53038622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).