N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

C26H32N2O4S — CID 4625261

IUPACN-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIInChI=1S/C26H32N2O4S/c29-24(19-11-12-22-23(16-19)32-18-31-22)28(17-21-10-7-15-33-21)26(13-5-2-6-14-26)25(30)27-20-8-3-1-4-9-20/h7,10-12,15-16,20H,1-6,8-9,13-14,17-18H2,(H,27,30)
InChIKeyOXKWCLSLQCLCII-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.27
Rot. Bonds6

About N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 4625261) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID4625261
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIInChI=1S/C26H32N2O4S/c29-24(19-11-12-22-23(16-19)32-18-31-22)28(17-21-10-7-15-33-21)26(13-5-2-6-14-26)25(30)27-20-8-3-1-4-9-20/h7,10-12,15-16,20H,1-6,8-9,13-14,17-18H2,(H,27,30)
InChIKeyOXKWCLSLQCLCII-UHFFFAOYSA-N
XLogP5.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 4625261) is N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1.
What is the InChIKey of N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is OXKWCLSLQCLCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c29-24(19-11-12-22-23(16-19)32-18-31-22)28(17-21-10-7-15-33-21)26(13-5-2-6-14-26)25(30)27-20-8-3-1-4-9-20/h7,10-12,15-16,20H,1-6,8-9,13-14,17-18H2,(H,27,30).
What are the key properties of N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4625261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).