N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C21H28N2O5S2 — CID 20937132

IUPACN-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NC2CCCCCC2)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O
InChIInChI=1S/C21H28N2O5S2/c1-15-18(19(24)22-16-7-4-2-3-5-8-16)21(28-20(15)25)10-12-23(13-11-21)30(26,27)17-9-6-14-29-17/h6,9,14,16H,2-5,7-8,10-13H2,1H3,(H,22,24)
InChIKeyNGNNXAOOUJVTAA-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.98
Rot. Bonds4

About N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 20937132) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID20937132
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC NameN-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NC2CCCCCC2)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O
InChIInChI=1S/C21H28N2O5S2/c1-15-18(19(24)22-16-7-4-2-3-5-8-16)21(28-20(15)25)10-12-23(13-11-21)30(26,27)17-9-6-14-29-17/h6,9,14,16H,2-5,7-8,10-13H2,1H3,(H,22,24)
InChIKeyNGNNXAOOUJVTAA-UHFFFAOYSA-N
XLogP2.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937158
N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937151
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937163
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789890
(3R)-N-cyclohexyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012508
4-fluoro-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzamide
CID 35400940
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CID 110285845
ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate
CID 108559085
2,2-diphenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108559458
3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910721
2-ethyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)butanamide
CID 110823252
1-tert-butyl-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 20937132) is N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)NC2CCCCCC2)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O.
What is the InChIKey of N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is NGNNXAOOUJVTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-15-18(19(24)22-16-7-4-2-3-5-8-16)21(28-20(15)25)10-12-23(13-11-21)30(26,27)17-9-6-14-29-17/h6,9,14,16H,2-5,7-8,10-13H2,1H3,(H,22,24).
What are the key properties of N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 20937132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).