[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate

C21H34N4O4S — CID 163538612

IUPAC[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
SMILESCC(C)C(=O)CCOCCNC(=O)OCC1C2CCc3nnn(C(C)S)c3CCC21
InChIInChI=1S/C21H34N4O4S/c1-13(2)20(26)8-10-28-11-9-22-21(27)29-12-17-15-4-6-18-19(7-5-16(15)17)25(14(3)30)24-23-18/h13-17,30H,4-12H2,1-3H3,(H,22,27)
InChIKeyDZDMPLHGCCHEFO-UHFFFAOYSA-N
MW438.59 g/mol
LogP2.83
Rot. Bonds10

About [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate

[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate (PubChem CID 163538612) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate.

Molecular Properties

Compound Name[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
PubChem CID163538612
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC Name[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
SMILESCC(C)C(=O)CCOCCNC(=O)OCC1C2CCc3nnn(C(C)S)c3CCC21
InChIInChI=1S/C21H34N4O4S/c1-13(2)20(26)8-10-28-11-9-22-21(27)29-12-17-15-4-6-18-19(7-5-16(15)17)25(14(3)30)24-23-18/h13-17,30H,4-12H2,1-3H3,(H,22,27)
InChIKeyDZDMPLHGCCHEFO-UHFFFAOYSA-N
XLogP2.83
TPSA95.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate?
The IUPAC name of [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate (CID 163538612) is [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate.
What is the SMILES notation for [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate?
The canonical SMILES for [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate is CC(C)C(=O)CCOCCNC(=O)OCC1C2CCc3nnn(C(C)S)c3CCC21.
What is the InChIKey of [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate?
The InChIKey is DZDMPLHGCCHEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-13(2)20(26)8-10-28-11-9-22-21(27)29-12-17-15-4-6-18-19(7-5-16(15)17)25(14(3)30)24-23-18/h13-17,30H,4-12H2,1-3H3,(H,22,27).
What are the key properties of [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate?
[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate has a molecular weight of 438.59 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate is sourced from PubChem (CID 163538612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).