N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide

C26H26N4O6S2 — CID 3192414

IUPACN-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
SMILESO=C(NCC1CCCO1)C(c1ccncc1)N(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H26N4O6S2/c31-23(17-30-26(33)21-7-1-2-8-22(21)38(30,34)35)29(16-20-6-4-14-37-20)24(18-9-11-27-12-10-18)25(32)28-15-19-5-3-13-36-19/h1-2,4,6-12,14,19,24H,3,5,13,15-17H2,(H,28,32)
InChIKeyWOWILPFOCUFWOT-UHFFFAOYSA-N
MW554.65 g/mol
LogP2.35
Rot. Bonds9

About N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide

N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide (PubChem CID 3192414) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
PubChem CID3192414
Molecular FormulaC26H26N4O6S2
Molecular Weight554.65 g/mol
Exact Mass554.13
IUPAC NameN-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
SMILESO=C(NCC1CCCO1)C(c1ccncc1)N(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H26N4O6S2/c31-23(17-30-26(33)21-7-1-2-8-22(21)38(30,34)35)29(16-20-6-4-14-37-20)24(18-9-11-27-12-10-18)25(32)28-15-19-5-3-13-36-19/h1-2,4,6-12,14,19,24H,3,5,13,15-17H2,(H,28,32)
InChIKeyWOWILPFOCUFWOT-UHFFFAOYSA-N
XLogP2.35
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide (CID 3192414) is N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide is O=C(NCC1CCCO1)C(c1ccncc1)N(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?
The InChIKey is WOWILPFOCUFWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c31-23(17-30-26(33)21-7-1-2-8-22(21)38(30,34)35)29(16-20-6-4-14-37-20)24(18-9-11-27-12-10-18)25(32)28-15-19-5-3-13-36-19/h1-2,4,6-12,14,19,24H,3,5,13,15-17H2,(H,28,32).
What are the key properties of N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?
N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide has a molecular weight of 554.65 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 3192414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).