ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C28H32N4O7S — CID 87420042

IUPACethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCCC4)cc3)nc(O[C@H](C)COC)c2)n1
InChIInChI=1S/C28H32N4O7S/c1-4-37-25(33)15-21-17-40-28(29-21)31-26(34)20-13-23(38-18(2)16-36-3)30-24(14-20)39-22-9-7-19(8-10-22)27(35)32-11-5-6-12-32/h7-10,13-14,17-18H,4-6,11-12,15-16H2,1-3H3,(H,29,31,34)/t18-/m1/s1
InChIKeyOZJJRSUDJWLCME-GOSISDBHSA-N
MW568.65 g/mol
LogP4.34
Rot. Bonds12

About ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 87420042) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID87420042
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Nameethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCCC4)cc3)nc(O[C@H](C)COC)c2)n1
InChIInChI=1S/C28H32N4O7S/c1-4-37-25(33)15-21-17-40-28(29-21)31-26(34)20-13-23(38-18(2)16-36-3)30-24(14-20)39-22-9-7-19(8-10-22)27(35)32-11-5-6-12-32/h7-10,13-14,17-18H,4-6,11-12,15-16H2,1-3H3,(H,29,31,34)/t18-/m1/s1
InChIKeyOZJJRSUDJWLCME-GOSISDBHSA-N
XLogP4.34
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[4-(azetidine-1-carbonyl)phenoxy]-6-[(2R)-1-methoxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)pyridine-4-carboxamide
CID 67765354
ethyl 2-[2-[(4-phenoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 2466553
ethyl 2-[2-[[2-(1,3-difluoropropan-2-yloxy)-6-propan-2-yloxypyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87420005
2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87420004
ethyl 2-[2-[2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624526
2-[(2S)-1-methoxypropan-2-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-yloxypyridine-4-carboxamide
CID 143828242
2-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)-6-(1-phenylpropan-2-yloxy)pyridine-4-carboxamide
CID 87420038
N-[4-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 55774566
ethyl 2-[2-[(4-propan-2-ylsulfanylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 55821879
3,5-dimethoxy-N-[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]benzamide
CID 41226438
methyl 2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 122417304
ethyl 2-[2-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 60572662

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 87420042) is ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCCC4)cc3)nc(O[C@H](C)COC)c2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is OZJJRSUDJWLCME-GOSISDBHSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-4-37-25(33)15-21-17-40-28(29-21)31-26(34)20-13-23(38-18(2)16-36-3)30-24(14-20)39-22-9-7-19(8-10-22)27(35)32-11-5-6-12-32/h7-10,13-14,17-18H,4-6,11-12,15-16H2,1-3H3,(H,29,31,34)/t18-/m1/s1.
What are the key properties of ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 568.65 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 87420042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).