cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate

C26H29FN2O5S2 — CID 172613039

IUPACcis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)c(-c3sc(C)nc3OCc3ccccc3)c2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C26H29FN2O5S2/c1-17-28-24(34-16-18-7-5-4-6-8-18)23(35-17)21-13-19(9-10-22(21)27)14-26(25(30)33-2)12-11-20(15-26)29-36(3,31)32/h4-10,13,20,29H,11-12,14-16H2,1-3H3/t20-,26+/m0/s1
InChIKeyUSTZAOSCAZGIIQ-RXFWQSSRSA-N
MW532.66 g/mol
LogP4.64
Rot. Bonds9

About cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate

cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate (PubChem CID 172613039) has the molecular formula C26H29FN2O5S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
PubChem CID172613039
Molecular FormulaC26H29FN2O5S2
Molecular Weight532.66 g/mol
Exact Mass532.15
IUPAC Namecis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)c(-c3sc(C)nc3OCc3ccccc3)c2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C26H29FN2O5S2/c1-17-28-24(34-16-18-7-5-4-6-8-18)23(35-17)21-13-19(9-10-22(21)27)14-26(25(30)33-2)12-11-20(15-26)29-36(3,31)32/h4-10,13,20,29H,11-12,14-16H2,1-3H3/t20-,26+/m0/s1
InChIKeyUSTZAOSCAZGIIQ-RXFWQSSRSA-N
XLogP4.64
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate with MolForge

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Related Compounds

cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate
CID 172613546
sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 172613283
cis-methyl (1R,3S)-1-[(3-chlorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 171504734
cis-(1R,3S)-1-[(4-bromo-3-fluorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
CID 172613315
(1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide
CID 172613449
cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504710
cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 171504737
cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide
CID 172613291
N-[(1S,3R)-3-[(3-bromo-4-fluorophenyl)methyl]-3-[4-[(1S)-1-phenylmethoxyethyl]-1,3-oxazol-2-yl]cyclopentyl]methanesulfonamide
CID 172613412
cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504869
methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate
CID 177365332
cis-(1R,3S)-N-hydroxy-3-(methanesulfonamido)-N-methyl-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 171504776

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate (CID 172613039) is cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate is COC(=O)[C@@]1(Cc2ccc(F)c(-c3sc(C)nc3OCc3ccccc3)c2)CC[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate?
The InChIKey is USTZAOSCAZGIIQ-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H29FN2O5S2/c1-17-28-24(34-16-18-7-5-4-6-8-18)23(35-17)21-13-19(9-10-22(21)27)14-26(25(30)33-2)12-11-20(15-26)29-36(3,31)32/h4-10,13,20,29H,11-12,14-16H2,1-3H3/t20-,26+/m0/s1.
What are the key properties of cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate is sourced from PubChem (CID 172613039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).