1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea

C26H38N4O5S — CID 59373328

IUPAC1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIInChI=1S/C26H38N4O5S/c1-6-27-24(34)28-21-19(16(2)20(36-21)17(3)31)22(32)29-12-8-18(9-13-29)30-11-7-10-26(15-30)14-25(4,5)35-23(26)33/h18H,6-15H2,1-5H3,(H2,27,28,34)
InChIKeyILHJUWAQZGKDON-UHFFFAOYSA-N
MW518.68 g/mol
LogP3.81
Rot. Bonds5

About 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea

1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea (PubChem CID 59373328) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea
PubChem CID59373328
Molecular FormulaC26H38N4O5S
Molecular Weight518.68 g/mol
Exact Mass518.26
IUPAC Name1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIInChI=1S/C26H38N4O5S/c1-6-27-24(34)28-21-19(16(2)20(36-21)17(3)31)22(32)29-12-8-18(9-13-29)30-11-7-10-26(15-30)14-25(4,5)35-23(26)33/h18H,6-15H2,1-5H3,(H2,27,28,34)
InChIKeyILHJUWAQZGKDON-UHFFFAOYSA-N
XLogP3.81
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea with MolForge

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Related Compounds

(2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid
CID 68666606
1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea
CID 59373401
[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 59279691
9-[1-(2-hydroxynaphthalene-1-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 59373617
9-[1-(2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 91460373
3,3-dimethyl-9-[1-[2-(methylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]-2-oxa-9-azaspiro[4.5]decan-1-one;molecular hydrogen
CID 177055059
9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane
CID 143399259
9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 68665556
tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate
CID 71103787
tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68666501
9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 89278638
1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 24957449

Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea (CID 59373328) is 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea is CCNC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.
What is the InChIKey of 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea?
The InChIKey is ILHJUWAQZGKDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-6-27-24(34)28-21-19(16(2)20(36-21)17(3)31)22(32)29-12-8-18(9-13-29)30-11-7-10-26(15-30)14-25(4,5)35-23(26)33/h18H,6-15H2,1-5H3,(H2,27,28,34).
What are the key properties of 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea?
1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea has a molecular weight of 518.68 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea is sourced from PubChem (CID 59373328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).