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

C23H29N5O2S3 — CID 22272776

IUPAC2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
SMILESCSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1
InChIInChI=1S/C23H29N5O2S3/c1-16-14-19(31-2)21(22(24-16)32-3)26-20(29)15-28-10-8-27(9-11-28)12-13-33-23-25-17-6-4-5-7-18(17)30-23/h4-7,14H,8-13,15H2,1-3H3,(H,26,29)
InChIKeyFYLYPENKLITCIZ-UHFFFAOYSA-N
MW503.72 g/mol
LogP4.32
Rot. Bonds9

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

2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide (PubChem CID 22272776) has the molecular formula C23H29N5O2S3 and a molecular weight of 503.72 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
PubChem CID22272776
Molecular FormulaC23H29N5O2S3
Molecular Weight503.72 g/mol
Exact Mass503.15
IUPAC Name2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
SMILESCSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1
InChIInChI=1S/C23H29N5O2S3/c1-16-14-19(31-2)21(22(24-16)32-3)26-20(29)15-28-10-8-27(9-11-28)12-13-33-23-25-17-6-4-5-7-18(17)30-23/h4-7,14H,8-13,15H2,1-3H3,(H,26,29)
InChIKeyFYLYPENKLITCIZ-UHFFFAOYSA-N
XLogP4.32
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.72
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide with MolForge

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Related Compounds

3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
CID 454433
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949386
2-[[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]thio]benzoxazole
CID 24949534
2-[[6-[4-(2-Methoxyphenyl)-1-piperazinyl]hexyl]thio]benzoxazole
CID 24949535
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethan-1-one
CID 774032
2-(1,3-Benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide
CID 555537
N-(3-acetamidophenyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 714645
2-(Benzooxazol-2-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
CID 1035430
1-[(1,3-Benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 752302
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide (CID 22272776) is 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide is CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide?
The InChIKey is FYLYPENKLITCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S3/c1-16-14-19(31-2)21(22(24-16)32-3)26-20(29)15-28-10-8-27(9-11-28)12-13-33-23-25-17-6-4-5-7-18(17)30-23/h4-7,14H,8-13,15H2,1-3H3,(H,26,29).
What are the key properties of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide?
2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide has a molecular weight of 503.72 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 22272776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).