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

C26H37N5O3S — CID 53324005

IUPAC1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)CC(C)C)CC2)CC1
InChIInChI=1S/C26H37N5O3S/c1-4-27-26(34)28-24-23(20-7-5-6-8-21(20)35-24)25(33)31-15-13-29(14-16-31)19-9-11-30(12-10-19)22(32)17-18(2)3/h5-8,18-19H,4,9-17H2,1-3H3,(H2,27,28,34)
InChIKeyONPIHDUXQFCQKL-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.84
Rot. Bonds6

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

1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 53324005) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
PubChem CID53324005
Molecular FormulaC26H37N5O3S
Molecular Weight499.68 g/mol
Exact Mass499.26
IUPAC Name1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)CC(C)C)CC2)CC1
InChIInChI=1S/C26H37N5O3S/c1-4-27-26(34)28-24-23(20-7-5-6-8-21(20)35-24)25(33)31-15-13-29(14-16-31)19-9-11-30(12-10-19)22(32)17-18(2)3/h5-8,18-19H,4,9-17H2,1-3H3,(H2,27,28,34)
InChIKeyONPIHDUXQFCQKL-UHFFFAOYSA-N
XLogP3.84
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.84
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-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 53324005) is 1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)CC(C)C)CC2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The InChIKey is ONPIHDUXQFCQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3S/c1-4-27-26(34)28-24-23(20-7-5-6-8-21(20)35-24)25(33)31-15-13-29(14-16-31)19-9-11-30(12-10-19)22(32)17-18(2)3/h5-8,18-19H,4,9-17H2,1-3H3,(H2,27,28,34).
What are the key properties of 1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 499.68 g/mol, XLogP of 3.84, 6 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-(3-methylbutanoyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 53324005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).