N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide

C25H26N4O2S2 — CID 26007800

IUPACN-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(C(C)=O)c1nc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cs1
InChIInChI=1S/C25H26N4O2S2/c1-17(30)29(21-10-4-5-11-22(21)31-2)25-26-19(16-32-25)15-28-13-7-8-18(14-28)24-27-20-9-3-6-12-23(20)33-24/h3-6,9-12,16,18H,7-8,13-15H2,1-2H3/t18-/m0/s1
InChIKeyXOFPUUKYBPQUNE-SFHVURJKSA-N
MW478.64 g/mol
LogP5.83
Rot. Bonds6

About N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide

N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 26007800) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID26007800
Molecular FormulaC25H26N4O2S2
Molecular Weight478.64 g/mol
Exact Mass478.15
IUPAC NameN-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(C(C)=O)c1nc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cs1
InChIInChI=1S/C25H26N4O2S2/c1-17(30)29(21-10-4-5-11-22(21)31-2)25-26-19(16-32-25)15-28-13-7-8-18(14-28)24-27-20-9-3-6-12-23(20)33-24/h3-6,9-12,16,18H,7-8,13-15H2,1-2H3/t18-/m0/s1
InChIKeyXOFPUUKYBPQUNE-SFHVURJKSA-N
XLogP5.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide (CID 26007800) is N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1N(C(C)=O)c1nc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cs1.
What is the InChIKey of N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is XOFPUUKYBPQUNE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-17(30)29(21-10-4-5-11-22(21)31-2)25-26-19(16-32-25)15-28-13-7-8-18(14-28)24-27-20-9-3-6-12-23(20)33-24/h3-6,9-12,16,18H,7-8,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide?
N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 478.64 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 26007800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).