[2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate

C24H36N4O2S — CID 174671822

IUPAC[2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate
SMILESCC(C)(CC1CCC(CCN2CCN(c3nccc4sccc34)CC2)CC1)OC(N)=O
InChIInChI=1S/C24H36N4O2S/c1-24(2,30-23(25)29)17-19-5-3-18(4-6-19)8-11-27-12-14-28(15-13-27)22-20-9-16-31-21(20)7-10-26-22/h7,9-10,16,18-19H,3-6,8,11-15,17H2,1-2H3,(H2,25,29)
InChIKeyRXFJGBVTJIBYJR-UHFFFAOYSA-N
MW444.65 g/mol
LogP4.88
Rot. Bonds7

About [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate

[2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate (PubChem CID 174671822) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate
PubChem CID174671822
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name[2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate
SMILESCC(C)(CC1CCC(CCN2CCN(c3nccc4sccc34)CC2)CC1)OC(N)=O
InChIInChI=1S/C24H36N4O2S/c1-24(2,30-23(25)29)17-19-5-3-18(4-6-19)8-11-27-12-14-28(15-13-27)22-20-9-16-31-21(20)7-10-26-22/h7,9-10,16,18-19H,3-6,8,11-15,17H2,1-2H3,(H2,25,29)
InChIKeyRXFJGBVTJIBYJR-UHFFFAOYSA-N
XLogP4.88
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate (CID 174671822) is [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate is CC(C)(CC1CCC(CCN2CCN(c3nccc4sccc34)CC2)CC1)OC(N)=O.
What is the InChIKey of [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate?
The InChIKey is RXFJGBVTJIBYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-24(2,30-23(25)29)17-19-5-3-18(4-6-19)8-11-27-12-14-28(15-13-27)22-20-9-16-31-21(20)7-10-26-22/h7,9-10,16,18-19H,3-6,8,11-15,17H2,1-2H3,(H2,25,29).
What are the key properties of [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate?
[2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate has a molecular weight of 444.65 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate is sourced from PubChem (CID 174671822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).