2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide

C23H30N4O3S — CID 118911260

IUPAC2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nc(C(=O)NC3CCCCC3)cs2)CC1
InChIInChI=1S/C23H30N4O3S/c1-16(17-7-8-20-21(13-17)30-15-29-20)26-9-11-27(12-10-26)23-25-19(14-31-23)22(28)24-18-5-3-2-4-6-18/h7-8,13-14,16,18H,2-6,9-12,15H2,1H3,(H,24,28)
InChIKeyYJXPORDZWZVLMW-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.82
Rot. Bonds5

About 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide

2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide (PubChem CID 118911260) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
PubChem CID118911260
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nc(C(=O)NC3CCCCC3)cs2)CC1
InChIInChI=1S/C23H30N4O3S/c1-16(17-7-8-20-21(13-17)30-15-29-20)26-9-11-27(12-10-26)23-25-19(14-31-23)22(28)24-18-5-3-2-4-6-18/h7-8,13-14,16,18H,2-6,9-12,15H2,1H3,(H,24,28)
InChIKeyYJXPORDZWZVLMW-UHFFFAOYSA-N
XLogP3.82
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide (CID 118911260) is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide is CC(c1ccc2c(c1)OCO2)N1CCN(c2nc(C(=O)NC3CCCCC3)cs2)CC1.
What is the InChIKey of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
The InChIKey is YJXPORDZWZVLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-16(17-7-8-20-21(13-17)30-15-29-20)26-9-11-27(12-10-26)23-25-19(14-31-23)22(28)24-18-5-3-2-4-6-18/h7-8,13-14,16,18H,2-6,9-12,15H2,1H3,(H,24,28).
What are the key properties of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-cyclohexyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118911260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).