4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

C27H31N5O6S — CID 3185610

IUPAC4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H31N5O6S/c1-36-18-13-15(14-19(37-2)23(18)38-3)22(26(34)30-16-9-7-8-10-16)32(17-11-5-4-6-12-17)27(35)24-20(28)21(25(29)33)31-39-24/h4-6,11-14,16,22H,7-10,28H2,1-3H3,(H2,29,33)(H,30,34)
InChIKeyZPGZTFZOIJVUNR-UHFFFAOYSA-N
MW553.64 g/mol
LogP3.30
Rot. Bonds10

About 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185610) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185610
Molecular FormulaC27H31N5O6S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC Name4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H31N5O6S/c1-36-18-13-15(14-19(37-2)23(18)38-3)22(26(34)30-16-9-7-8-10-16)32(17-11-5-4-6-12-17)27(35)24-20(28)21(25(29)33)31-39-24/h4-6,11-14,16,22H,7-10,28H2,1-3H3,(H2,29,33)(H,30,34)
InChIKeyZPGZTFZOIJVUNR-UHFFFAOYSA-N
XLogP3.30
TPSA159.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (CID 3185610) is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ZPGZTFZOIJVUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-36-18-13-15(14-19(37-2)23(18)38-3)22(26(34)30-16-9-7-8-10-16)32(17-11-5-4-6-12-17)27(35)24-20(28)21(25(29)33)31-39-24/h4-6,11-14,16,22H,7-10,28H2,1-3H3,(H2,29,33)(H,30,34).
What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 553.64 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).