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

C21H24N4O2S — CID 3239021

IUPACN-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC1CCCO1
InChIInChI=1S/C21H24N4O2S/c26-20(22-14-19-9-6-12-27-19)16-28-15-17-13-23-25(18-7-2-1-3-8-18)21(17)24-10-4-5-11-24/h1-5,7-8,10-11,13,19H,6,9,12,14-16H2,(H,22,26)
InChIKeyIWQFCHJYVXDUFO-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.19
Rot. Bonds8

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

N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 3239021) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID3239021
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC1CCCO1
InChIInChI=1S/C21H24N4O2S/c26-20(22-14-19-9-6-12-27-19)16-28-15-17-13-23-25(18-7-2-1-3-8-18)21(17)24-10-4-5-11-24/h1-5,7-8,10-11,13,19H,6,9,12,14-16H2,(H,22,26)
InChIKeyIWQFCHJYVXDUFO-UHFFFAOYSA-N
XLogP3.19
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(thien-2-ylmethyl)acetamide
CID 3237996
N-(oxolan-2-ylmethyl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 16312568
N-(2-morpholin-4-ylethyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetamide
CID 3240440
N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4063703
N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4063705
2-[[4-(4-fluorophenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]-N-(2-oxolanylmethyl)acetamide
CID 5309064
N-[(4-Methylphenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
CID 16016774
N-[(2-Methylphenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
CID 16016776
N-Butyl-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 22511697
2-((4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 135530326
N-[(4-Ethylphenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011784
N-[(3-Methylphenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011786

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 3239021) is N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is IWQFCHJYVXDUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-20(22-14-19-9-6-12-27-19)16-28-15-17-13-23-25(18-7-2-1-3-8-18)21(17)24-10-4-5-11-24/h1-5,7-8,10-11,13,19H,6,9,12,14-16H2,(H,22,26).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 3239021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).