tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate

C21H32N4O4S — CID 170000518

IUPACtert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate
SMILESCCOCc1nc2c(n1CCCCNC(=O)OC(C)(C)C)-c1sccc1N(OC)C2
InChIInChI=1S/C21H32N4O4S/c1-6-28-14-17-23-15-13-25(27-5)16-9-12-30-19(16)18(15)24(17)11-8-7-10-22-20(26)29-21(2,3)4/h9,12H,6-8,10-11,13-14H2,1-5H3,(H,22,26)
InChIKeyVXOLFSKJHKDFFN-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.33
Rot. Bonds9

About tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate

tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate (PubChem CID 170000518) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate
PubChem CID170000518
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Nametert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate
SMILESCCOCc1nc2c(n1CCCCNC(=O)OC(C)(C)C)-c1sccc1N(OC)C2
InChIInChI=1S/C21H32N4O4S/c1-6-28-14-17-23-15-13-25(27-5)16-9-12-30-19(16)18(15)24(17)11-8-7-10-22-20(26)29-21(2,3)4/h9,12H,6-8,10-11,13-14H2,1-5H3,(H,22,26)
InChIKeyVXOLFSKJHKDFFN-UHFFFAOYSA-N
XLogP4.33
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate (CID 170000518) is tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate is CCOCc1nc2c(n1CCCCNC(=O)OC(C)(C)C)-c1sccc1N(OC)C2.
What is the InChIKey of tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate?
The InChIKey is VXOLFSKJHKDFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-6-28-14-17-23-15-13-25(27-5)16-9-12-30-19(16)18(15)24(17)11-8-7-10-22-20(26)29-21(2,3)4/h9,12H,6-8,10-11,13-14H2,1-5H3,(H,22,26).
What are the key properties of tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate?
tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate has a molecular weight of 436.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate is sourced from PubChem (CID 170000518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).