5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine

C16H32N4O3S2 — CID 156650524

IUPAC5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine
SMILESCOC1NCC(NCC2CCNS2)NC1C1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C16H32N4O3S2/c1-23-16-15(11-3-5-13(6-4-11)25(2,21)22)20-14(10-18-16)17-9-12-7-8-19-24-12/h11-20H,3-10H2,1-2H3
InChIKeyXDHNBKXCAHYSIP-UHFFFAOYSA-N
MW392.59 g/mol
LogP0.05
Rot. Bonds6

About 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine

5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine (PubChem CID 156650524) has the molecular formula C16H32N4O3S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine.

Molecular Properties

Compound Name5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine
PubChem CID156650524
Molecular FormulaC16H32N4O3S2
Molecular Weight392.59 g/mol
Exact Mass392.19
IUPAC Name5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine
SMILESCOC1NCC(NCC2CCNS2)NC1C1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C16H32N4O3S2/c1-23-16-15(11-3-5-13(6-4-11)25(2,21)22)20-14(10-18-16)17-9-12-7-8-19-24-12/h11-20H,3-10H2,1-2H3
InChIKeyXDHNBKXCAHYSIP-UHFFFAOYSA-N
XLogP0.05
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine?
The IUPAC name of 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine (CID 156650524) is 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine.
What is the SMILES notation for 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine?
The canonical SMILES for 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine is COC1NCC(NCC2CCNS2)NC1C1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine?
The InChIKey is XDHNBKXCAHYSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S2/c1-23-16-15(11-3-5-13(6-4-11)25(2,21)22)20-14(10-18-16)17-9-12-7-8-19-24-12/h11-20H,3-10H2,1-2H3.
What are the key properties of 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine?
5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine has a molecular weight of 392.59 g/mol, XLogP of 0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(4-methylsulfonylcyclohexyl)-N-(1,2-thiazolidin-5-ylmethyl)piperazin-2-amine is sourced from PubChem (CID 156650524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).