5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

C22H23N5O2S — CID 177379740

IUPAC5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESNC(=O)c1cc2cc(N3CCN(CCc4ccc5nc(N)sc5c4)CC3)ccc2o1
InChIInChI=1S/C22H23N5O2S/c23-21(28)19-13-15-12-16(2-4-18(15)29-19)27-9-7-26(8-10-27)6-5-14-1-3-17-20(11-14)30-22(24)25-17/h1-4,11-13H,5-10H2,(H2,23,28)(H2,24,25)
InChIKeySRLOZBIANMLHLV-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.09
Rot. Bonds5

About 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 177379740) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID177379740
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESNC(=O)c1cc2cc(N3CCN(CCc4ccc5nc(N)sc5c4)CC3)ccc2o1
InChIInChI=1S/C22H23N5O2S/c23-21(28)19-13-15-12-16(2-4-18(15)29-19)27-9-7-26(8-10-27)6-5-14-1-3-17-20(11-14)30-22(24)25-17/h1-4,11-13H,5-10H2,(H2,23,28)(H2,24,25)
InChIKeySRLOZBIANMLHLV-UHFFFAOYSA-N
XLogP3.09
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 177379740) is 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is NC(=O)c1cc2cc(N3CCN(CCc4ccc5nc(N)sc5c4)CC3)ccc2o1.
What is the InChIKey of 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is SRLOZBIANMLHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c23-21(28)19-13-15-12-16(2-4-18(15)29-19)27-9-7-26(8-10-27)6-5-14-1-3-17-20(11-14)30-22(24)25-17/h1-4,11-13H,5-10H2,(H2,23,28)(H2,24,25).
What are the key properties of 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 177379740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).