methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate

C22H26F2N4O5S2 — CID 86629876

IUPACmethyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C22H26F2N4O5S2/c1-33-20(29)18-7-4-10-28(18)35(31,32)19-12-25-21(34-19)26-22(30)27(13-14-5-2-3-6-14)15-8-9-16(23)17(24)11-15/h8-9,11-12,14,18H,2-7,10,13H2,1H3,(H,25,26,30)/t18-/m0/s1
InChIKeyDECTXQHUQYSCMT-SFHVURJKSA-N
MW528.60 g/mol
LogP3.98
Rot. Bonds7

About methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 86629876) has the molecular formula C22H26F2N4O5S2 and a molecular weight of 528.60 g/mol. Its IUPAC name is methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate
PubChem CID86629876
Molecular FormulaC22H26F2N4O5S2
Molecular Weight528.60 g/mol
Exact Mass528.13
IUPAC Namemethyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C22H26F2N4O5S2/c1-33-20(29)18-7-4-10-28(18)35(31,32)19-12-25-21(34-19)26-22(30)27(13-14-5-2-3-6-14)15-8-9-16(23)17(24)11-15/h8-9,11-12,14,18H,2-7,10,13H2,1H3,(H,25,26,30)/t18-/m0/s1
InChIKeyDECTXQHUQYSCMT-SFHVURJKSA-N
XLogP3.98
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl-methylamino]-N,N-diethylacetamide
CID 57668298
3-{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonylamino}-propionic acid
CID 57668342
(S)-1-{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonyl}-pyrrolidine-2-carboxylic acid
CID 57668399
{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonylamino}-acetic acid
CID 57668453
3-[[2-[[Cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid
CID 58206875
4-[[2-[[Cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid
CID 58206876
{2-[3-Cyclopentyl methyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonylamino}-acetic acid
CID 67050124
(S)-1-{2-[3-Cyclopentyl methyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonyl}-pyrrolidine-2-carboxylic acid
CID 69043686
1-[[2-[[Cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
CID 69043687
1-[[2-[[Cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
CID 76587912
2-{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazol-5-ylsulfanyl}-2-methyl-propionic acid ethyl ester
CID 86629873
{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonylamino}-acetic acid ethyl ester
CID 86629878

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate (CID 86629876) is methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1.
What is the InChIKey of methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is DECTXQHUQYSCMT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26F2N4O5S2/c1-33-20(29)18-7-4-10-28(18)35(31,32)19-12-25-21(34-19)26-22(30)27(13-14-5-2-3-6-14)15-8-9-16(23)17(24)11-15/h8-9,11-12,14,18H,2-7,10,13H2,1H3,(H,25,26,30)/t18-/m0/s1.
What are the key properties of methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate has a molecular weight of 528.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86629876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).