2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one

C21H27N3O3S2 — CID 57439961

IUPAC2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1cc(C)cc(N2CCC3(CCCN(S(=O)(=O)c4sc(C)nc4C)C3)C2=O)c1
InChIInChI=1S/C21H27N3O3S2/c1-14-10-15(2)12-18(11-14)24-9-7-21(20(24)25)6-5-8-23(13-21)29(26,27)19-16(3)22-17(4)28-19/h10-12H,5-9,13H2,1-4H3
InChIKeyDSMSCQAPZAKWHK-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.58
Rot. Bonds3

About 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one

2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 57439961) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one
PubChem CID57439961
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1cc(C)cc(N2CCC3(CCCN(S(=O)(=O)c4sc(C)nc4C)C3)C2=O)c1
InChIInChI=1S/C21H27N3O3S2/c1-14-10-15(2)12-18(11-14)24-9-7-21(20(24)25)6-5-8-23(13-21)29(26,27)19-16(3)22-17(4)28-19/h10-12H,5-9,13H2,1-4H3
InChIKeyDSMSCQAPZAKWHK-UHFFFAOYSA-N
XLogP3.58
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one (CID 57439961) is 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one is Cc1cc(C)cc(N2CCC3(CCCN(S(=O)(=O)c4sc(C)nc4C)C3)C2=O)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is DSMSCQAPZAKWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-14-10-15(2)12-18(11-14)24-9-7-21(20(24)25)6-5-8-23(13-21)29(26,27)19-16(3)22-17(4)28-19/h10-12H,5-9,13H2,1-4H3.
What are the key properties of 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one?
2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 433.60 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 57439961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).