2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate

C29H29N5O2S — CID 24819708

IUPAC2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C29H29N5O2S/c1-21-8-10-23(11-9-21)26-20-37-29(32-26)33(18-19-36-22(2)35)16-5-17-34-27-7-4-3-6-25(27)31-28(34)24-12-14-30-15-13-24/h3-4,6-15,20H,5,16-19H2,1-2H3
InChIKeyKATAGHSRPADIBY-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.99
Rot. Bonds10

About 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate (PubChem CID 24819708) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate
PubChem CID24819708
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C29H29N5O2S/c1-21-8-10-23(11-9-21)26-20-37-29(32-26)33(18-19-36-22(2)35)16-5-17-34-27-7-4-3-6-25(27)31-28(34)24-12-14-30-15-13-24/h3-4,6-15,20H,5,16-19H2,1-2H3
InChIKeyKATAGHSRPADIBY-UHFFFAOYSA-N
XLogP5.99
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate (CID 24819708) is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate is CC(=O)OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate?
The InChIKey is KATAGHSRPADIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-21-8-10-23(11-9-21)26-20-37-29(32-26)33(18-19-36-22(2)35)16-5-17-34-27-7-4-3-6-25(27)31-28(34)24-12-14-30-15-13-24/h3-4,6-15,20H,5,16-19H2,1-2H3.
What are the key properties of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate?
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate has a molecular weight of 511.65 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate is sourced from PubChem (CID 24819708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).