ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate

C27H30N4O4S — CID 10278997

IUPACethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(NC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C27H30N4O4S/c1-2-35-24(32)15-22-17-36-27(30-22)31-26(34)23(14-18-6-3-4-7-18)19-9-11-21(12-10-19)29-25(33)20-8-5-13-28-16-20/h5,8-13,16-18,23H,2-4,6-7,14-15H2,1H3,(H,29,33)(H,30,31,34)
InChIKeyOXHCWRKIOCKZLO-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.20
Rot. Bonds10

About ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 10278997) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID10278997
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Nameethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(NC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C27H30N4O4S/c1-2-35-24(32)15-22-17-36-27(30-22)31-26(34)23(14-18-6-3-4-7-18)19-9-11-21(12-10-19)29-25(33)20-8-5-13-28-16-20/h5,8-13,16-18,23H,2-4,6-7,14-15H2,1H3,(H,29,33)(H,30,31,34)
InChIKeyOXHCWRKIOCKZLO-UHFFFAOYSA-N
XLogP5.20
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 10278997) is ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(NC(=O)c3cccnc3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is OXHCWRKIOCKZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-2-35-24(32)15-22-17-36-27(30-22)31-26(34)23(14-18-6-3-4-7-18)19-9-11-21(12-10-19)29-25(33)20-8-5-13-28-16-20/h5,8-13,16-18,23H,2-4,6-7,14-15H2,1H3,(H,29,33)(H,30,31,34).
What are the key properties of ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 506.63 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 10278997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).