2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C26H33N5O3S2 — CID 123901733

IUPAC2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(Nc2nccs2)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C26H33N5O3S2/c1-18-16-21(28-25-27-11-14-35-25)17-19(2)22(18)8-15-36(33,34)31-12-9-26(10-13-31)24(32)29-23(30-26)20-6-4-3-5-7-20/h8,11,14-17,20H,3-7,9-10,12-13H2,1-2H3,(H,27,28)(H,29,30,32)
InChIKeyJYXNXCXTYYIGLM-UHFFFAOYSA-N
MW527.72 g/mol
LogP4.75
Rot. Bonds6

About 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123901733) has the molecular formula C26H33N5O3S2 and a molecular weight of 527.72 g/mol. Its IUPAC name is 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID123901733
Molecular FormulaC26H33N5O3S2
Molecular Weight527.72 g/mol
Exact Mass527.20
IUPAC Name2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(Nc2nccs2)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C26H33N5O3S2/c1-18-16-21(28-25-27-11-14-35-25)17-19(2)22(18)8-15-36(33,34)31-12-9-26(10-13-31)24(32)29-23(30-26)20-6-4-3-5-7-20/h8,11,14-17,20H,3-7,9-10,12-13H2,1-2H3,(H,27,28)(H,29,30,32)
InChIKeyJYXNXCXTYYIGLM-UHFFFAOYSA-N
XLogP4.75
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.72
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 123901733) is 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(Nc2nccs2)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.
What is the InChIKey of 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is JYXNXCXTYYIGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S2/c1-18-16-21(28-25-27-11-14-35-25)17-19(2)22(18)8-15-36(33,34)31-12-9-26(10-13-31)24(32)29-23(30-26)20-6-4-3-5-7-20/h8,11,14-17,20H,3-7,9-10,12-13H2,1-2H3,(H,27,28)(H,29,30,32).
What are the key properties of 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 527.72 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-[2-[2,6-dimethyl-4-(1,3-thiazol-2-ylamino)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123901733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).