propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate

C27H34N4O4S — CID 138733451

IUPACpropan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn12)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H34N4O4S/c1-17(2)34-25(32)22-13-21-12-20(23-14-28-16-36-23)15-31(21)24(18(22)3)19(4)29-8-10-30(11-9-29)26(33)35-27(5,6)7/h12-17H,4,8-11H2,1-3,5-7H3
InChIKeyMJUXRVBVAQZTNH-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.46
Rot. Bonds5

About propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate

propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate (PubChem CID 138733451) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate
PubChem CID138733451
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Namepropan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn12)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H34N4O4S/c1-17(2)34-25(32)22-13-21-12-20(23-14-28-16-36-23)15-31(21)24(18(22)3)19(4)29-8-10-30(11-9-29)26(33)35-27(5,6)7/h12-17H,4,8-11H2,1-3,5-7H3
InChIKeyMJUXRVBVAQZTNH-UHFFFAOYSA-N
XLogP5.46
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate (CID 138733451) is propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn12)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate?
The InChIKey is MJUXRVBVAQZTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-17(2)34-25(32)22-13-21-12-20(23-14-28-16-36-23)15-31(21)24(18(22)3)19(4)29-8-10-30(11-9-29)26(33)35-27(5,6)7/h12-17H,4,8-11H2,1-3,5-7H3.
What are the key properties of propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate?
propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethenyl]-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate is sourced from PubChem (CID 138733451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).