3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C27H28N6O3S — CID 123637619

IUPAC3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESN#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)CC(N3CCNCC3)CC4)c2)cc1
InChIInChI=1S/C27H28N6O3S/c28-16-18-4-6-20(7-5-18)30-25(34)17-36-22-3-1-2-19(14-22)26(35)32-27-31-23-9-8-21(15-24(23)37-27)33-12-10-29-11-13-33/h1-7,14,21,29H,8-13,15,17H2,(H,30,34)(H,31,32,35)
InChIKeyTXBXUPDVLXVWLE-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.05
Rot. Bonds7

About 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 123637619) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID123637619
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESN#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)CC(N3CCNCC3)CC4)c2)cc1
InChIInChI=1S/C27H28N6O3S/c28-16-18-4-6-20(7-5-18)30-25(34)17-36-22-3-1-2-19(14-22)26(35)32-27-31-23-9-8-21(15-24(23)37-27)33-12-10-29-11-13-33/h1-7,14,21,29H,8-13,15,17H2,(H,30,34)(H,31,32,35)
InChIKeyTXBXUPDVLXVWLE-UHFFFAOYSA-N
XLogP3.05
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 123637619) is 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)CC(N3CCNCC3)CC4)c2)cc1.
What is the InChIKey of 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is TXBXUPDVLXVWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c28-16-18-4-6-20(7-5-18)30-25(34)17-36-22-3-1-2-19(14-22)26(35)32-27-31-23-9-8-21(15-24(23)37-27)33-12-10-29-11-13-33/h1-7,14,21,29H,8-13,15,17H2,(H,30,34)(H,31,32,35).
What are the key properties of 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 516.63 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 123637619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).