[4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C27H32N2O5S2 — CID 67469465

IUPAC[4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCC(=O)Nc1ccc(CO)cc1)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C27H32N2O5S2/c1-29(15-14-25(31)28-20-8-6-19(18-30)7-9-20)21-10-12-22(13-11-21)34-26(32)27(33,23-4-2-16-35-23)24-5-3-17-36-24/h2-9,16-17,21-22,30,33H,10-15,18H2,1H3,(H,28,31)
InChIKeyLLIZEFFANFYABZ-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.35
Rot. Bonds10

About [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 67469465) has the molecular formula C27H32N2O5S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID67469465
Molecular FormulaC27H32N2O5S2
Molecular Weight528.70 g/mol
Exact Mass528.18
IUPAC Name[4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCC(=O)Nc1ccc(CO)cc1)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C27H32N2O5S2/c1-29(15-14-25(31)28-20-8-6-19(18-30)7-9-20)21-10-12-22(13-11-21)34-26(32)27(33,23-4-2-16-35-23)24-5-3-17-36-24/h2-9,16-17,21-22,30,33H,10-15,18H2,1H3,(H,28,31)
InChIKeyLLIZEFFANFYABZ-UHFFFAOYSA-N
XLogP4.35
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 67469465) is [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCC(=O)Nc1ccc(CO)cc1)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1.
What is the InChIKey of [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is LLIZEFFANFYABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S2/c1-29(15-14-25(31)28-20-8-6-19(18-30)7-9-20)21-10-12-22(13-11-21)34-26(32)27(33,23-4-2-16-35-23)24-5-3-17-36-24/h2-9,16-17,21-22,30,33H,10-15,18H2,1H3,(H,28,31).
What are the key properties of [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 528.70 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 67469465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).