(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one

C26H35NO4S — CID 174919668

IUPAC(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one
SMILESCc1csc(C(=O)C(C)(C)N2CCOCC2)c1.O=C(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C13H19NO2S.C13H16O2/c1-10-8-11(17-9-10)12(15)13(2,3)14-4-6-16-7-5-14;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h8-9H,4-7H2,1-3H3;1,3-4,7-8,15H,2,5-6,9-10H2
InChIKeyAENBJTLORSNVLJ-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.91
Rot. Bonds5

About (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one

(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one (PubChem CID 174919668) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one
PubChem CID174919668
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one
SMILESCc1csc(C(=O)C(C)(C)N2CCOCC2)c1.O=C(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C13H19NO2S.C13H16O2/c1-10-8-11(17-9-10)12(15)13(2,3)14-4-6-16-7-5-14;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h8-9H,4-7H2,1-3H3;1,3-4,7-8,15H,2,5-6,9-10H2
InChIKeyAENBJTLORSNVLJ-UHFFFAOYSA-N
XLogP4.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one?
The IUPAC name of (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one (CID 174919668) is (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one is Cc1csc(C(=O)C(C)(C)N2CCOCC2)c1.O=C(c1ccccc1)C1(O)CCCCC1.
What is the InChIKey of (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one?
The InChIKey is AENBJTLORSNVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S.C13H16O2/c1-10-8-11(17-9-10)12(15)13(2,3)14-4-6-16-7-5-14;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h8-9H,4-7H2,1-3H3;1,3-4,7-8,15H,2,5-6,9-10H2.
What are the key properties of (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one?
(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one has a molecular weight of 457.64 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylthiophen-2-yl)-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 174919668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).