4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C28H28N6O5S — CID 3185547

IUPAC4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC
InChIInChI=1S/C28H28N6O5S/c1-38-20-11-10-19(13-21(20)39-2)24(27(36)32-15-17-7-4-3-5-8-17)34(16-18-9-6-12-31-14-18)28(37)25-22(29)23(26(30)35)33-40-25/h3-14,24H,15-16,29H2,1-2H3,(H2,30,35)(H,32,36)
InChIKeyNHECBFJVSXKNOG-UHFFFAOYSA-N
MW560.64 g/mol
LogP2.94
Rot. Bonds11

About 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185547) has the molecular formula C28H28N6O5S and a molecular weight of 560.64 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185547
Molecular FormulaC28H28N6O5S
Molecular Weight560.64 g/mol
Exact Mass560.18
IUPAC Name4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC
InChIInChI=1S/C28H28N6O5S/c1-38-20-11-10-19(13-21(20)39-2)24(27(36)32-15-17-7-4-3-5-8-17)34(16-18-9-6-12-31-14-18)28(37)25-22(29)23(26(30)35)33-40-25/h3-14,24H,15-16,29H2,1-2H3,(H2,30,35)(H,32,36)
InChIKeyNHECBFJVSXKNOG-UHFFFAOYSA-N
XLogP2.94
TPSA162.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 52.94
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-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185547) is 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC.
What is the InChIKey of 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is NHECBFJVSXKNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5S/c1-38-20-11-10-19(13-21(20)39-2)24(27(36)32-15-17-7-4-3-5-8-17)34(16-18-9-6-12-31-14-18)28(37)25-22(29)23(26(30)35)33-40-25/h3-14,24H,15-16,29H2,1-2H3,(H2,30,35)(H,32,36).
What are the key properties of 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 560.64 g/mol, XLogP of 2.94, 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-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).