methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate

C22H21N3O5S — CID 71293016

IUPACmethyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1
InChIInChI=1S/C22H21N3O5S/c1-13(21(27)28-2)25-20(26)19-12-24-22(31-19)29-16-6-8-17-14(10-16)5-7-18(30-17)15-4-3-9-23-11-15/h3-4,6,8-13,18H,5,7H2,1-2H3,(H,25,26)/t13?,18-/m1/s1
InChIKeyCSMUUHKAABTOJN-PQJIZZRHSA-N
MW439.49 g/mol
LogP3.69
Rot. Bonds6

About methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate

methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 71293016) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID71293016
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Namemethyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1
InChIInChI=1S/C22H21N3O5S/c1-13(21(27)28-2)25-20(26)19-12-24-22(31-19)29-16-6-8-17-14(10-16)5-7-18(30-17)15-4-3-9-23-11-15/h3-4,6,8-13,18H,5,7H2,1-2H3,(H,25,26)/t13?,18-/m1/s1
InChIKeyCSMUUHKAABTOJN-PQJIZZRHSA-N
XLogP3.69
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate (CID 71293016) is methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1.
What is the InChIKey of methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is CSMUUHKAABTOJN-PQJIZZRHSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-13(21(27)28-2)25-20(26)19-12-24-22(31-19)29-16-6-8-17-14(10-16)5-7-18(30-17)15-4-3-9-23-11-15/h3-4,6,8-13,18H,5,7H2,1-2H3,(H,25,26)/t13?,18-/m1/s1.
What are the key properties of methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 439.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 71293016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).