1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea

C25H35N5O3S — CID 53318723

IUPAC1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C25H35N5O3S/c1-4-26-25(33)27-22-21(19-7-5-6-8-20(19)34-22)24(32)30-15-13-28(14-16-30)18-9-11-29(12-10-18)23(31)17(2)3/h5-8,17-18H,4,9-16H2,1-3H3,(H2,26,27,33)
InChIKeyUHWBNFRTNJMIEB-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.45
Rot. Bonds5

About 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 53318723) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
PubChem CID53318723
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC Name1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C25H35N5O3S/c1-4-26-25(33)27-22-21(19-7-5-6-8-20(19)34-22)24(32)30-15-13-28(14-16-30)18-9-11-29(12-10-18)23(31)17(2)3/h5-8,17-18H,4,9-16H2,1-3H3,(H2,26,27,33)
InChIKeyUHWBNFRTNJMIEB-UHFFFAOYSA-N
XLogP3.45
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 53318723) is 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)C)CC2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The InChIKey is UHWBNFRTNJMIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-4-26-25(33)27-22-21(19-7-5-6-8-20(19)34-22)24(32)30-15-13-28(14-16-30)18-9-11-29(12-10-18)23(31)17(2)3/h5-8,17-18H,4,9-16H2,1-3H3,(H2,26,27,33).
What are the key properties of 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 485.65 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 53318723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).