1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea

C26H35N5O3S — CID 59373739

IUPAC1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCN(C)C3=O)C2)CC1
InChIInChI=1S/C26H35N5O3S/c1-3-27-25(34)28-22-21(19-7-4-5-8-20(19)35-22)23(32)30-14-9-18(10-15-30)31-13-6-11-26(17-31)12-16-29(2)24(26)33/h4-5,7-8,18H,3,6,9-17H2,1-2H3,(H2,27,28,34)
InChIKeyCNSZEFJUFRFELF-UHFFFAOYSA-N
MW497.67 g/mol
LogP3.59
Rot. Bonds4

About 1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 59373739) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
PubChem CID59373739
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCN(C)C3=O)C2)CC1
InChIInChI=1S/C26H35N5O3S/c1-3-27-25(34)28-22-21(19-7-4-5-8-20(19)35-22)23(32)30-14-9-18(10-15-30)31-13-6-11-26(17-31)12-16-29(2)24(26)33/h4-5,7-8,18H,3,6,9-17H2,1-2H3,(H2,27,28,34)
InChIKeyCNSZEFJUFRFELF-UHFFFAOYSA-N
XLogP3.59
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.59
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-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 59373739) is 1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCN(C)C3=O)C2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The InChIKey is CNSZEFJUFRFELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-3-27-25(34)28-22-21(19-7-4-5-8-20(19)35-22)23(32)30-14-9-18(10-15-30)31-13-6-11-26(17-31)12-16-29(2)24(26)33/h4-5,7-8,18H,3,6,9-17H2,1-2H3,(H2,27,28,34).
What are the key properties of 1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-[4-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 497.67 g/mol, XLogP of 3.59, 4 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-(2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 59373739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).