methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate

C27H29N3O3S — CID 66981796

IUPACmethyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate
SMILESCCc1c(CN2CC(C(=O)OC)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C27H29N3O3S/c1-5-22-19(14-30-15-21(16-30)27(31)32-4)7-6-8-23(22)25-13-29-26(34-25)18-9-10-24(33-17(2)3)20(11-18)12-28/h6-11,13,17,21H,5,14-16H2,1-4H3
InChIKeyKVPRBVSVKASIEP-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.30
Rot. Bonds8

About methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate

methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate (PubChem CID 66981796) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate
PubChem CID66981796
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Namemethyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate
SMILESCCc1c(CN2CC(C(=O)OC)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C27H29N3O3S/c1-5-22-19(14-30-15-21(16-30)27(31)32-4)7-6-8-23(22)25-13-29-26(34-25)18-9-10-24(33-17(2)3)20(11-18)12-28/h6-11,13,17,21H,5,14-16H2,1-4H3
InChIKeyKVPRBVSVKASIEP-UHFFFAOYSA-N
XLogP5.30
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate with MolForge

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Related Compounds

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CID 60150616
CID 70681384
CID 70681384
CID 70683478
CID 70683478
CID 70683479
CID 70683479
CID 70683480
CID 70683480
CID 70685582
CID 70685582
CID 70685583
CID 70685583
CID 70687728
CID 70687728

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate (CID 66981796) is methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate is CCc1c(CN2CC(C(=O)OC)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1.
What is the InChIKey of methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?
The InChIKey is KVPRBVSVKASIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-5-22-19(14-30-15-21(16-30)27(31)32-4)7-6-8-23(22)25-13-29-26(34-25)18-9-10-24(33-17(2)3)20(11-18)12-28/h6-11,13,17,21H,5,14-16H2,1-4H3.
What are the key properties of methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?
methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 66981796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).