ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate

C29H29N7O4S2 — CID 59588536

IUPACethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)c2c(-c3ccsc3)nc3c(C(=O)NCc4ccc5nc(N)sc5c4)cccn23)CC1
InChIInChI=1S/C29H29N7O4S2/c1-2-40-23(37)16-34-9-11-35(12-10-34)28(39)25-24(19-7-13-41-17-19)33-26-20(4-3-8-36(25)26)27(38)31-15-18-5-6-21-22(14-18)42-29(30)32-21/h3-8,13-14,17H,2,9-12,15-16H2,1H3,(H2,30,32)(H,31,38)
InChIKeyGVBLHNCKFAMYCM-UHFFFAOYSA-N
MW603.73 g/mol
LogP3.51
Rot. Bonds8

About ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate

ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate (PubChem CID 59588536) has the molecular formula C29H29N7O4S2 and a molecular weight of 603.73 g/mol. Its IUPAC name is ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate
PubChem CID59588536
Molecular FormulaC29H29N7O4S2
Molecular Weight603.73 g/mol
Exact Mass603.17
IUPAC Nameethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)c2c(-c3ccsc3)nc3c(C(=O)NCc4ccc5nc(N)sc5c4)cccn23)CC1
InChIInChI=1S/C29H29N7O4S2/c1-2-40-23(37)16-34-9-11-35(12-10-34)28(39)25-24(19-7-13-41-17-19)33-26-20(4-3-8-36(25)26)27(38)31-15-18-5-6-21-22(14-18)42-29(30)32-21/h3-8,13-14,17H,2,9-12,15-16H2,1H3,(H2,30,32)(H,31,38)
InChIKeyGVBLHNCKFAMYCM-UHFFFAOYSA-N
XLogP3.51
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate (CID 59588536) is ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)c2c(-c3ccsc3)nc3c(C(=O)NCc4ccc5nc(N)sc5c4)cccn23)CC1.
What is the InChIKey of ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate?
The InChIKey is GVBLHNCKFAMYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4S2/c1-2-40-23(37)16-34-9-11-35(12-10-34)28(39)25-24(19-7-13-41-17-19)33-26-20(4-3-8-36(25)26)27(38)31-15-18-5-6-21-22(14-18)42-29(30)32-21/h3-8,13-14,17H,2,9-12,15-16H2,1H3,(H2,30,32)(H,31,38).
What are the key properties of ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate?
ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate has a molecular weight of 603.73 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 59588536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).