4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane

C26H42N2O2S — CID 143482952

IUPAC4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane
SMILESCC.CC(C)CN(Cc1ccc2c(c1)SCCC2)C(=O)C1CN(C2CCCC2)CCO1
InChIInChI=1S/C24H36N2O2S.C2H6/c1-18(2)15-26(16-19-9-10-20-6-5-13-29-23(20)14-19)24(27)22-17-25(11-12-28-22)21-7-3-4-8-21;1-2/h9-10,14,18,21-22H,3-8,11-13,15-17H2,1-2H3;1-2H3
InChIKeyYNTZRUQICIZTIM-UHFFFAOYSA-N
MW446.70 g/mol
LogP5.38
Rot. Bonds6

About 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane

4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane (PubChem CID 143482952) has the molecular formula C26H42N2O2S and a molecular weight of 446.70 g/mol. Its IUPAC name is 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane.

Molecular Properties

Compound Name4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane
PubChem CID143482952
Molecular FormulaC26H42N2O2S
Molecular Weight446.70 g/mol
Exact Mass446.30
IUPAC Name4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane
SMILESCC.CC(C)CN(Cc1ccc2c(c1)SCCC2)C(=O)C1CN(C2CCCC2)CCO1
InChIInChI=1S/C24H36N2O2S.C2H6/c1-18(2)15-26(16-19-9-10-20-6-5-13-29-23(20)14-19)24(27)22-17-25(11-12-28-22)21-7-3-4-8-21;1-2/h9-10,14,18,21-22H,3-8,11-13,15-17H2,1-2H3;1-2H3
InChIKeyYNTZRUQICIZTIM-UHFFFAOYSA-N
XLogP5.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane?
The IUPAC name of 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane (CID 143482952) is 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane.
What is the SMILES notation for 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane?
The canonical SMILES for 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane is CC.CC(C)CN(Cc1ccc2c(c1)SCCC2)C(=O)C1CN(C2CCCC2)CCO1.
What is the InChIKey of 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane?
The InChIKey is YNTZRUQICIZTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2S.C2H6/c1-18(2)15-26(16-19-9-10-20-6-5-13-29-23(20)14-19)24(27)22-17-25(11-12-28-22)21-7-3-4-8-21;1-2/h9-10,14,18,21-22H,3-8,11-13,15-17H2,1-2H3;1-2H3.
What are the key properties of 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane?
4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane has a molecular weight of 446.70 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-N-(3,4-dihydro-2H-thiochromen-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide;ethane is sourced from PubChem (CID 143482952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).