N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide

C22H28N6O2S3 — CID 22272658

IUPACN-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide
SMILESCSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ncccc3o2)CC1
InChIInChI=1S/C22H28N6O2S3/c1-15-13-17(31-2)19(21(24-15)32-3)25-18(29)14-28-9-7-27(8-10-28)11-12-33-22-26-20-16(30-22)5-4-6-23-20/h4-6,13H,7-12,14H2,1-3H3,(H,25,29)
InChIKeyXYHAZQCTATWYDN-UHFFFAOYSA-N
MW504.71 g/mol
LogP3.72
Rot. Bonds9

About N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide

N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide (PubChem CID 22272658) has the molecular formula C22H28N6O2S3 and a molecular weight of 504.71 g/mol. Its IUPAC name is N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide
PubChem CID22272658
Molecular FormulaC22H28N6O2S3
Molecular Weight504.71 g/mol
Exact Mass504.14
IUPAC NameN-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide
SMILESCSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ncccc3o2)CC1
InChIInChI=1S/C22H28N6O2S3/c1-15-13-17(31-2)19(21(24-15)32-3)25-18(29)14-28-9-7-27(8-10-28)11-12-33-22-26-20-16(30-22)5-4-6-23-20/h4-6,13H,7-12,14H2,1-3H3,(H,25,29)
InChIKeyXYHAZQCTATWYDN-UHFFFAOYSA-N
XLogP3.72
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide (CID 22272658) is N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide is CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ncccc3o2)CC1.
What is the InChIKey of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide?
The InChIKey is XYHAZQCTATWYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S3/c1-15-13-17(31-2)19(21(24-15)32-3)25-18(29)14-28-9-7-27(8-10-28)11-12-33-22-26-20-16(30-22)5-4-6-23-20/h4-6,13H,7-12,14H2,1-3H3,(H,25,29).
What are the key properties of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide?
N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide has a molecular weight of 504.71 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22272658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).