methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate

C26H26N2O5S — CID 71292748

IUPACmethyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CCCC1
InChIInChI=1S/C26H26N2O5S/c1-31-24(30)26(13-5-6-14-26)28-23(29)22-16-27-25(34-22)32-19-10-12-21-18(15-19)9-11-20(33-21)17-7-3-2-4-8-17/h2-4,7-8,10,12,15-16,20H,5-6,9,11,13-14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyRRLJFKDGLUDBFP-FQEVSTJZSA-N
MW478.57 g/mol
LogP5.22
Rot. Bonds6

About methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate

methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate (PubChem CID 71292748) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate
PubChem CID71292748
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Namemethyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CCCC1
InChIInChI=1S/C26H26N2O5S/c1-31-24(30)26(13-5-6-14-26)28-23(29)22-16-27-25(34-22)32-19-10-12-21-18(15-19)9-11-20(33-21)17-7-3-2-4-8-17/h2-4,7-8,10,12,15-16,20H,5-6,9,11,13-14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyRRLJFKDGLUDBFP-FQEVSTJZSA-N
XLogP5.22
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate (CID 71292748) is methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CCCC1.
What is the InChIKey of methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate?
The InChIKey is RRLJFKDGLUDBFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-31-24(30)26(13-5-6-14-26)28-23(29)22-16-27-25(34-22)32-19-10-12-21-18(15-19)9-11-20(33-21)17-7-3-2-4-8-17/h2-4,7-8,10,12,15-16,20H,5-6,9,11,13-14H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 71292748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).