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

C25H35N3O3S — CID 177055059

IUPAC3,3-dimethyl-9-[1-[2-(methylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]-2-oxa-9-azaspiro[4.5]decan-1-one;molecular hydrogen
SMILESCNc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.[H][H]
InChIInChI=1S/C25H33N3O3S.H2/c1-24(2)15-25(23(30)31-24)11-6-12-28(16-25)17-9-13-27(14-10-17)22(29)20-18-7-4-5-8-19(18)32-21(20)26-3;/h4-5,7-8,17,26H,6,9-16H2,1-3H3;1H
InChIKeyFFOVZLVXFIDUPR-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.60
Rot. Bonds3

About 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

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 (PubChem CID 177055059) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-dimethyl-9-[1-[2-(methylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]-2-oxa-9-azaspiro[4.5]decan-1-one;molecular hydrogen
PubChem CID177055059
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name3,3-dimethyl-9-[1-[2-(methylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]-2-oxa-9-azaspiro[4.5]decan-1-one;molecular hydrogen
SMILESCNc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.[H][H]
InChIInChI=1S/C25H33N3O3S.H2/c1-24(2)15-25(23(30)31-24)11-6-12-28(16-25)17-9-13-27(14-10-17)22(29)20-18-7-4-5-8-19(18)32-21(20)26-3;/h4-5,7-8,17,26H,6,9-16H2,1-3H3;1H
InChIKeyFFOVZLVXFIDUPR-UHFFFAOYSA-N
XLogP4.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-hydroxynaphthalene-1-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 59373617
[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-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 68665556
9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one
CID 68665155
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
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
9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 143399281
[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 59373310
9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride
CID 87535343
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.[H][H].
What is the InChIKey of 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?
The InChIKey is FFOVZLVXFIDUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S.H2/c1-24(2)15-25(23(30)31-24)11-6-12-28(16-25)17-9-13-27(14-10-17)22(29)20-18-7-4-5-8-19(18)32-21(20)26-3;/h4-5,7-8,17,26H,6,9-16H2,1-3H3;1H.
What are the key properties of 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?
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 has a molecular weight of 457.64 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177055059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).