5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide

C22H25ClFN3O3S2 — CID 123472328

IUPAC5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESCC1(c2sc(C(=O)NCc3ccc(F)cc3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C22H25ClFN3O3S2/c1-21(13-32(29,30)22(20(25)27-21)9-3-2-4-10-22)18-16(23)11-17(31-18)19(28)26-12-14-5-7-15(24)8-6-14/h5-8,11H,2-4,9-10,12-13H2,1H3,(H2,25,27)(H,26,28)
InChIKeyLDQJMUICCQIZFG-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.17
Rot. Bonds4

About 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide

5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 123472328) has the molecular formula C22H25ClFN3O3S2 and a molecular weight of 498.05 g/mol. Its IUPAC name is 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
PubChem CID123472328
Molecular FormulaC22H25ClFN3O3S2
Molecular Weight498.05 g/mol
Exact Mass497.10
IUPAC Name5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESCC1(c2sc(C(=O)NCc3ccc(F)cc3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C22H25ClFN3O3S2/c1-21(13-32(29,30)22(20(25)27-21)9-3-2-4-10-22)18-16(23)11-17(31-18)19(28)26-12-14-5-7-15(24)8-6-14/h5-8,11H,2-4,9-10,12-13H2,1H3,(H2,25,27)(H,26,28)
InChIKeyLDQJMUICCQIZFG-UHFFFAOYSA-N
XLogP4.17
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 89419878
5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 89094903
5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide
CID 123357557
(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532288
3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123483622
8-(5-bromo-3-chlorothiophen-2-yl)-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 123705430
5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 126633662
2-amino-5-chloro-N-[(4-fluorophenyl)methyl]thiophene-3-carboxamide
CID 22133034
5-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 27259768
4-chloro-N-[(4-fluorophenyl)methyl]thieno[3,2-c]quinoline-2-carboxamide
CID 46256044
5-chloro-N-[(4-fluorophenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
CID 167708974
2-amino-5-chloro-N-[(4-fluorophenyl)methyl]benzamide
CID 16792678

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide (CID 123472328) is 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide is CC1(c2sc(C(=O)NCc3ccc(F)cc3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1.
What is the InChIKey of 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is LDQJMUICCQIZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3S2/c1-21(13-32(29,30)22(20(25)27-21)9-3-2-4-10-22)18-16(23)11-17(31-18)19(28)26-12-14-5-7-15(24)8-6-14/h5-8,11H,2-4,9-10,12-13H2,1H3,(H2,25,27)(H,26,28).
What are the key properties of 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 498.05 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 123472328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).