1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

C25H25ClN2O4S — CID 3821331

IUPAC1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)C4=Cc5cc(Cl)ccc5OC4)C3)CC2)s1
InChIInChI=1S/C25H25ClN2O4S/c1-16(29)21-4-5-22(33-21)24(31)27-9-6-25(7-10-27)8-11-28(15-25)23(30)18-12-17-13-19(26)2-3-20(17)32-14-18/h2-5,12-13H,6-11,14-15H2,1H3
InChIKeyQJCWQURAMFGTLU-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.53
Rot. Bonds3

About 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (PubChem CID 3821331) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
PubChem CID3821331
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)C4=Cc5cc(Cl)ccc5OC4)C3)CC2)s1
InChIInChI=1S/C25H25ClN2O4S/c1-16(29)21-4-5-22(33-21)24(31)27-9-6-25(7-10-27)8-11-28(15-25)23(30)18-12-17-13-19(26)2-3-20(17)32-14-18/h2-5,12-13H,6-11,14-15H2,1H3
InChIKeyQJCWQURAMFGTLU-UHFFFAOYSA-N
XLogP4.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (CID 3821331) is 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)C4=Cc5cc(Cl)ccc5OC4)C3)CC2)s1.
What is the InChIKey of 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is QJCWQURAMFGTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-16(29)21-4-5-22(33-21)24(31)27-9-6-25(7-10-27)8-11-28(15-25)23(30)18-12-17-13-19(26)2-3-20(17)32-14-18/h2-5,12-13H,6-11,14-15H2,1H3.
What are the key properties of 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 485.01 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 3821331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).