[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

C27H26N4O3S — CID 43015443

IUPAC[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESCC(C)N(C(=O)COC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-19(2)31(23-13-11-21(12-14-23)29-20-8-4-3-5-9-20)25(32)17-34-26(33)16-22-18-35-27(30-22)24-10-6-7-15-28-24/h3-15,18-19,29H,16-17H2,1-2H3
InChIKeyBINGIBOXLPBZMU-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.48
Rot. Bonds9

About [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 43015443) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID43015443
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESCC(C)N(C(=O)COC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-19(2)31(23-13-11-21(12-14-23)29-20-8-4-3-5-9-20)25(32)17-34-26(33)16-22-18-35-27(30-22)24-10-6-7-15-28-24/h3-15,18-19,29H,16-17H2,1-2H3
InChIKeyBINGIBOXLPBZMU-UHFFFAOYSA-N
XLogP5.48
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (CID 43015443) is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is CC(C)N(C(=O)COC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is BINGIBOXLPBZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-19(2)31(23-13-11-21(12-14-23)29-20-8-4-3-5-9-20)25(32)17-34-26(33)16-22-18-35-27(30-22)24-10-6-7-15-28-24/h3-15,18-19,29H,16-17H2,1-2H3.
What are the key properties of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 486.60 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 43015443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).