4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide

C25H31FN4O6S — CID 169290412

IUPAC4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(NCc2cc(F)c(N3CC(=O)NS3(=O)=O)c(OCc3ccc(OC)cc3)c2)CC1
InChIInChI=1S/C25H31FN4O6S/c1-27-25(32)18-5-7-19(8-6-18)28-13-17-11-21(26)24(30-14-23(31)29-37(30,33)34)22(12-17)36-15-16-3-9-20(35-2)10-4-16/h3-4,9-12,18-19,28H,5-8,13-15H2,1-2H3,(H,27,32)(H,29,31)
InChIKeyRKFBTGMSEVTTOY-UHFFFAOYSA-N
MW534.61 g/mol
LogP1.99
Rot. Bonds9

About 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide

4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide (PubChem CID 169290412) has the molecular formula C25H31FN4O6S and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide
PubChem CID169290412
Molecular FormulaC25H31FN4O6S
Molecular Weight534.61 g/mol
Exact Mass534.19
IUPAC Name4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(NCc2cc(F)c(N3CC(=O)NS3(=O)=O)c(OCc3ccc(OC)cc3)c2)CC1
InChIInChI=1S/C25H31FN4O6S/c1-27-25(32)18-5-7-19(8-6-18)28-13-17-11-21(26)24(30-14-23(31)29-37(30,33)34)22(12-17)36-15-16-3-9-20(35-2)10-4-16/h3-4,9-12,18-19,28H,5-8,13-15H2,1-2H3,(H,27,32)(H,29,31)
InChIKeyRKFBTGMSEVTTOY-UHFFFAOYSA-N
XLogP1.99
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171764128
4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide
CID 170167221
5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119942
tert-butyl 2-[2-[3-fluoro-5-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 169242234
5-[2-fluoro-6-hydroxy-4-[[[(3R)-piperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119808
5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119953
5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170052861
potassium;hydride;5-(7-methoxy-3-phenylmethoxynaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 173085869
5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171990974
5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764352
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509612
1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane
CID 169120023

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide (CID 169290412) is 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(NCc2cc(F)c(N3CC(=O)NS3(=O)=O)c(OCc3ccc(OC)cc3)c2)CC1.
What is the InChIKey of 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide?
The InChIKey is RKFBTGMSEVTTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O6S/c1-27-25(32)18-5-7-19(8-6-18)28-13-17-11-21(26)24(30-14-23(31)29-37(30,33)34)22(12-17)36-15-16-3-9-20(35-2)10-4-16/h3-4,9-12,18-19,28H,5-8,13-15H2,1-2H3,(H,27,32)(H,29,31).
What are the key properties of 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide?
4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 169290412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).