N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

C28H31N5OS — CID 22511695

IUPACN-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N5OS/c34-27(30-25-13-17-31(18-14-25)20-23-9-3-1-4-10-23)22-35-21-24-19-29-33(26-11-5-2-6-12-26)28(24)32-15-7-8-16-32/h1-12,15-16,19,25H,13-14,17-18,20-22H2,(H,30,34)
InChIKeyITSZXQKCIFXGLD-UHFFFAOYSA-N
MW485.66 g/mol
LogP4.68
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 22511695) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID22511695
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N5OS/c34-27(30-25-13-17-31(18-14-25)20-23-9-3-1-4-10-23)22-35-21-24-19-29-33(26-11-5-2-6-12-26)28(24)32-15-7-8-16-32/h1-12,15-16,19,25H,13-14,17-18,20-22H2,(H,30,34)
InChIKeyITSZXQKCIFXGLD-UHFFFAOYSA-N
XLogP4.68
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-pyridin-3-yl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
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[(1-benzylpiperidin-4-yl)amino]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 22511695) is N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is ITSZXQKCIFXGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c34-27(30-25-13-17-31(18-14-25)20-23-9-3-1-4-10-23)22-35-21-24-19-29-33(26-11-5-2-6-12-26)28(24)32-15-7-8-16-32/h1-12,15-16,19,25H,13-14,17-18,20-22H2,(H,30,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 485.66 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 22511695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).