methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate

C20H32N2O4S — CID 11463616

IUPACmethyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate
SMILESCCCCN(Cc1ccc(CN(C(=O)OC)C2CCCCC2)s1)C(=O)OC
InChIInChI=1S/C20H32N2O4S/c1-4-5-13-21(19(23)25-2)14-17-11-12-18(27-17)15-22(20(24)26-3)16-9-7-6-8-10-16/h11-12,16H,4-10,13-15H2,1-3H3
InChIKeyVMOGUEMMVCVUSH-UHFFFAOYSA-N
MW396.55 g/mol
LogP5.02
Rot. Bonds8

About methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate

methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate (PubChem CID 11463616) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate
PubChem CID11463616
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Namemethyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate
SMILESCCCCN(Cc1ccc(CN(C(=O)OC)C2CCCCC2)s1)C(=O)OC
InChIInChI=1S/C20H32N2O4S/c1-4-5-13-21(19(23)25-2)14-17-11-12-18(27-17)15-22(20(24)26-3)16-9-7-6-8-10-16/h11-12,16H,4-10,13-15H2,1-3H3
InChIKeyVMOGUEMMVCVUSH-UHFFFAOYSA-N
XLogP5.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate?
The IUPAC name of methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate (CID 11463616) is methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate is CCCCN(Cc1ccc(CN(C(=O)OC)C2CCCCC2)s1)C(=O)OC.
What is the InChIKey of methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate?
The InChIKey is VMOGUEMMVCVUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-4-5-13-21(19(23)25-2)14-17-11-12-18(27-17)15-22(20(24)26-3)16-9-7-6-8-10-16/h11-12,16H,4-10,13-15H2,1-3H3.
What are the key properties of methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate?
methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate has a molecular weight of 396.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butyl-N-[[5-[[cyclohexyl(methoxycarbonyl)amino]methyl]thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 11463616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).