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

C29H39N7O4S — CID 21087339

IUPAC2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide
SMILESCc1cc(N2CCOCC2)c(NC(=O)CN2CCN(CCSc3nc4ccccc4o3)CC2)c(N2CCOCC2)n1
InChIInChI=1S/C29H39N7O4S/c1-22-20-24(35-10-15-38-16-11-35)27(28(30-22)36-12-17-39-18-13-36)32-26(37)21-34-8-6-33(7-9-34)14-19-41-29-31-23-4-2-3-5-25(23)40-29/h2-5,20H,6-19,21H2,1H3,(H,32,37)
InChIKeyQNWUKJGSDBWBJC-UHFFFAOYSA-N
MW581.74 g/mol
LogP2.55
Rot. Bonds9

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

2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide (PubChem CID 21087339) has the molecular formula C29H39N7O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide
PubChem CID21087339
Molecular FormulaC29H39N7O4S
Molecular Weight581.74 g/mol
Exact Mass581.28
IUPAC Name2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide
SMILESCc1cc(N2CCOCC2)c(NC(=O)CN2CCN(CCSc3nc4ccccc4o3)CC2)c(N2CCOCC2)n1
InChIInChI=1S/C29H39N7O4S/c1-22-20-24(35-10-15-38-16-11-35)27(28(30-22)36-12-17-39-18-13-36)32-26(37)21-34-8-6-33(7-9-34)14-19-41-29-31-23-4-2-3-5-25(23)40-29/h2-5,20H,6-19,21H2,1H3,(H,32,37)
InChIKeyQNWUKJGSDBWBJC-UHFFFAOYSA-N
XLogP2.55
TPSA99.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-dimorpholin-4-yl-3-pyridinyl)acetamide?
The IUPAC name of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide (CID 21087339) is 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-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-dimorpholin-4-yl-3-pyridinyl)acetamide?
The canonical SMILES for 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide is Cc1cc(N2CCOCC2)c(NC(=O)CN2CCN(CCSc3nc4ccccc4o3)CC2)c(N2CCOCC2)n1.
What is the InChIKey of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide?
The InChIKey is QNWUKJGSDBWBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4S/c1-22-20-24(35-10-15-38-16-11-35)27(28(30-22)36-12-17-39-18-13-36)32-26(37)21-34-8-6-33(7-9-34)14-19-41-29-31-23-4-2-3-5-25(23)40-29/h2-5,20H,6-19,21H2,1H3,(H,32,37).
What are the key properties of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide?
2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dimorpholin-4-yl-3-pyridinyl)acetamide has a molecular weight of 581.74 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-dimorpholin-4-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 21087339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).