4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C26H30N6O5S — CID 3185707

IUPAC4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C26H30N6O5S/c1-2-36-18-9-7-17(8-10-18)22(25(34)30-14-19-6-4-12-37-19)32(15-16-5-3-11-29-13-16)26(35)23-20(27)21(24(28)33)31-38-23/h3,5,7-11,13,19,22H,2,4,6,12,14-15,27H2,1H3,(H2,28,33)(H,30,34)
InChIKeyIBADSAMBCJXYFP-UHFFFAOYSA-N
MW538.63 g/mol
LogP2.30
Rot. Bonds11

About 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185707) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185707
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC Name4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C26H30N6O5S/c1-2-36-18-9-7-17(8-10-18)22(25(34)30-14-19-6-4-12-37-19)32(15-16-5-3-11-29-13-16)26(35)23-20(27)21(24(28)33)31-38-23/h3,5,7-11,13,19,22H,2,4,6,12,14-15,27H2,1H3,(H2,28,33)(H,30,34)
InChIKeyIBADSAMBCJXYFP-UHFFFAOYSA-N
XLogP2.30
TPSA162.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185707) is 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1.
What is the InChIKey of 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is IBADSAMBCJXYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-2-36-18-9-7-17(8-10-18)22(25(34)30-14-19-6-4-12-37-19)32(15-16-5-3-11-29-13-16)26(35)23-20(27)21(24(28)33)31-38-23/h3,5,7-11,13,19,22H,2,4,6,12,14-15,27H2,1H3,(H2,28,33)(H,30,34).
What are the key properties of 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 538.63 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).