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

C22H27N5O2S — CID 3240440

IUPACN-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCCN1CCOCC1
InChIInChI=1S/C22H27N5O2S/c28-21(23-8-11-25-12-14-29-15-13-25)18-30-17-19-16-24-27(20-6-2-1-3-7-20)22(19)26-9-4-5-10-26/h1-7,9-10,16H,8,11-15,17-18H2,(H,23,28)
InChIKeyIXNGUWRZXJGZRT-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.34
Rot. Bonds9

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

N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 3240440) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID3240440
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCCN1CCOCC1
InChIInChI=1S/C22H27N5O2S/c28-21(23-8-11-25-12-14-29-15-13-25)18-30-17-19-16-24-27(20-6-2-1-3-7-20)22(19)26-9-4-5-10-26/h1-7,9-10,16H,8,11-15,17-18H2,(H,23,28)
InChIKeyIXNGUWRZXJGZRT-UHFFFAOYSA-N
XLogP2.34
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide with MolForge

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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
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CID 2462465
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2464044
2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3239021
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
1-(4-Benzylpiperazin-1-YL)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)ethan-1-one
CID 9550766
N-(2,4-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011448
N-(2,6-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16016745
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

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 3240440) is N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCCN1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is IXNGUWRZXJGZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c28-21(23-8-11-25-12-14-29-15-13-25)18-30-17-19-16-24-27(20-6-2-1-3-7-20)22(19)26-9-4-5-10-26/h1-7,9-10,16H,8,11-15,17-18H2,(H,23,28).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 425.56 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 3240440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).