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

C19H21ClFN3O3S2 — CID 57439959

IUPAC2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1nc(C)c(S(=O)(=O)N2CCCC3(CCN(c4ccc(Cl)cc4F)C3=O)C2)s1
InChIInChI=1S/C19H21ClFN3O3S2/c1-12-17(28-13(2)22-12)29(26,27)23-8-3-6-19(11-23)7-9-24(18(19)25)16-5-4-14(20)10-15(16)21/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeySPGKKOIMQANPDF-UHFFFAOYSA-N
MW457.98 g/mol
LogP3.76
Rot. Bonds3

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

2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 57439959) has the molecular formula C19H21ClFN3O3S2 and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one
PubChem CID57439959
Molecular FormulaC19H21ClFN3O3S2
Molecular Weight457.98 g/mol
Exact Mass457.07
IUPAC Name2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1nc(C)c(S(=O)(=O)N2CCCC3(CCN(c4ccc(Cl)cc4F)C3=O)C2)s1
InChIInChI=1S/C19H21ClFN3O3S2/c1-12-17(28-13(2)22-12)29(26,27)23-8-3-6-19(11-23)7-9-24(18(19)25)16-5-4-14(20)10-15(16)21/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeySPGKKOIMQANPDF-UHFFFAOYSA-N
XLogP3.76
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one (CID 57439959) is 2-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one is Cc1nc(C)c(S(=O)(=O)N2CCCC3(CCN(c4ccc(Cl)cc4F)C3=O)C2)s1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is SPGKKOIMQANPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S2/c1-12-17(28-13(2)22-12)29(26,27)23-8-3-6-19(11-23)7-9-24(18(19)25)16-5-4-14(20)10-15(16)21/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one?
2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 457.98 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 57439959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).