ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate

C25H28ClN3O5S — CID 70348390

IUPACethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2ccc(Cl)o2)C(=O)C2(c3ccc(OC)cn3)CC2)sc1C
InChIInChI=1S/C25H28ClN3O5S/c1-4-33-23(30)22-16(2)35-21(28-22)15-29(13-5-6-17-8-10-20(26)34-17)24(31)25(11-12-25)19-9-7-18(32-3)14-27-19/h7-10,14H,4-6,11-13,15H2,1-3H3
InChIKeyHYVULAJGVZARPF-UHFFFAOYSA-N
MW518.04 g/mol
LogP4.97
Rot. Bonds11

About ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 70348390) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID70348390
Molecular FormulaC25H28ClN3O5S
Molecular Weight518.04 g/mol
Exact Mass517.14
IUPAC Nameethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2ccc(Cl)o2)C(=O)C2(c3ccc(OC)cn3)CC2)sc1C
InChIInChI=1S/C25H28ClN3O5S/c1-4-33-23(30)22-16(2)35-21(28-22)15-29(13-5-6-17-8-10-20(26)34-17)24(31)25(11-12-25)19-9-7-18(32-3)14-27-19/h7-10,14H,4-6,11-13,15H2,1-3H3
InChIKeyHYVULAJGVZARPF-UHFFFAOYSA-N
XLogP4.97
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 70348390) is ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CN(CCCc2ccc(Cl)o2)C(=O)C2(c3ccc(OC)cn3)CC2)sc1C.
What is the InChIKey of ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is HYVULAJGVZARPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-4-33-23(30)22-16(2)35-21(28-22)15-29(13-5-6-17-8-10-20(26)34-17)24(31)25(11-12-25)19-9-7-18(32-3)14-27-19/h7-10,14H,4-6,11-13,15H2,1-3H3.
What are the key properties of ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 518.04 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70348390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).