N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide

C43H46N10O5S2 — CID 139495073

IUPACN-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCCCC4c4cc(-c5cnc(C)c(NC(=O)CN6CCOCC6)c5)cc5sc(NC(C)=O)nc45)c3)cc2s1
InChIInChI=1S/C43H46N10O5S2/c1-24-34(16-30(20-44-24)28-8-9-33-37(18-28)59-42(50-33)46-26(3)54)49-40(57)23-53-10-6-5-7-36(53)32-15-29(19-38-41(32)51-43(60-38)47-27(4)55)31-17-35(25(2)45-21-31)48-39(56)22-52-11-13-58-14-12-52/h8-9,15-21,36H,5-7,10-14,22-23H2,1-4H3,(H,48,56)(H,49,57)(H,46,50,54)(H,47,51,55)
InChIKeyWORCIPQVVGPEFP-UHFFFAOYSA-N
MW847.04 g/mol
LogP7.00
Rot. Bonds11

About N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide

N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide (PubChem CID 139495073) has the molecular formula C43H46N10O5S2 and a molecular weight of 847.04 g/mol. Its IUPAC name is N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide
PubChem CID139495073
Molecular FormulaC43H46N10O5S2
Molecular Weight847.04 g/mol
Exact Mass846.31
IUPAC NameN-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCCCC4c4cc(-c5cnc(C)c(NC(=O)CN6CCOCC6)c5)cc5sc(NC(C)=O)nc45)c3)cc2s1
InChIInChI=1S/C43H46N10O5S2/c1-24-34(16-30(20-44-24)28-8-9-33-37(18-28)59-42(50-33)46-26(3)54)49-40(57)23-53-10-6-5-7-36(53)32-15-29(19-38-41(32)51-43(60-38)47-27(4)55)31-17-35(25(2)45-21-31)48-39(56)22-52-11-13-58-14-12-52/h8-9,15-21,36H,5-7,10-14,22-23H2,1-4H3,(H,48,56)(H,49,57)(H,46,50,54)(H,47,51,55)
InChIKeyWORCIPQVVGPEFP-UHFFFAOYSA-N
XLogP7.00
TPSA183.67 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.04
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide (CID 139495073) is N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide is CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCCCC4c4cc(-c5cnc(C)c(NC(=O)CN6CCOCC6)c5)cc5sc(NC(C)=O)nc45)c3)cc2s1.
What is the InChIKey of N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide?
The InChIKey is WORCIPQVVGPEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N10O5S2/c1-24-34(16-30(20-44-24)28-8-9-33-37(18-28)59-42(50-33)46-26(3)54)49-40(57)23-53-10-6-5-7-36(53)32-15-29(19-38-41(32)51-43(60-38)47-27(4)55)31-17-35(25(2)45-21-31)48-39(56)22-52-11-13-58-14-12-52/h8-9,15-21,36H,5-7,10-14,22-23H2,1-4H3,(H,48,56)(H,49,57)(H,46,50,54)(H,47,51,55).
What are the key properties of N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide?
N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide has a molecular weight of 847.04 g/mol, XLogP of 7.00, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-acetamido-4-[1-[2-[[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]piperidin-2-yl]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 139495073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).