[3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid

C26H31N3O6S — CID 69162081

IUPAC[3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid
SMILESCC1(C)CC2(CN(C3CCN(C(=O)c4cc(-c5ccccc5)sc4NC(=O)O)CC3)CCO2)C(=O)O1
InChIInChI=1S/C26H31N3O6S/c1-25(2)15-26(23(31)35-25)16-29(12-13-34-26)18-8-10-28(11-9-18)22(30)19-14-20(17-6-4-3-5-7-17)36-21(19)27-24(32)33/h3-7,14,18,27H,8-13,15-16H2,1-2H3,(H,32,33)
InChIKeyXDBFPEMQRXTZMW-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.91
Rot. Bonds4

About [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid

[3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid (PubChem CID 69162081) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid
PubChem CID69162081
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name[3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid
SMILESCC1(C)CC2(CN(C3CCN(C(=O)c4cc(-c5ccccc5)sc4NC(=O)O)CC3)CCO2)C(=O)O1
InChIInChI=1S/C26H31N3O6S/c1-25(2)15-26(23(31)35-25)16-29(12-13-34-26)18-8-10-28(11-9-18)22(30)19-14-20(17-6-4-3-5-7-17)36-21(19)27-24(32)33/h3-7,14,18,27H,8-13,15-16H2,1-2H3,(H,32,33)
InChIKeyXDBFPEMQRXTZMW-UHFFFAOYSA-N
XLogP3.91
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid with MolForge

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Related Compounds

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
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
3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid
CID 91191853
(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
5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
CID 68769318
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
[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
1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea
CID 59373380
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-pyridin-2-ylthiophene-3-carbonyl)piperidin-4-yl]-3-ethyl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione
CID 68666873

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid?
The IUPAC name of [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid (CID 69162081) is [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid.
What is the SMILES notation for [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid?
The canonical SMILES for [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid is CC1(C)CC2(CN(C3CCN(C(=O)c4cc(-c5ccccc5)sc4NC(=O)O)CC3)CCO2)C(=O)O1.
What is the InChIKey of [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid?
The InChIKey is XDBFPEMQRXTZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-25(2)15-26(23(31)35-25)16-29(12-13-34-26)18-8-10-28(11-9-18)22(30)19-14-20(17-6-4-3-5-7-17)36-21(19)27-24(32)33/h3-7,14,18,27H,8-13,15-16H2,1-2H3,(H,32,33).
What are the key properties of [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid?
[3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid has a molecular weight of 513.62 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid is sourced from PubChem (CID 69162081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).