N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide

C25H33N5O2S — CID 98475761

IUPACN-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
SMILESC[C@H]1CCCCN1CCCNC(=O)C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C25H33N5O2S/c1-21-10-5-6-14-28(21)17-9-13-26-24(31)20-33(32)19-22-18-27-30(23-11-3-2-4-12-23)25(22)29-15-7-8-16-29/h2-4,7-8,11-12,15-16,18,21H,5-6,9-10,13-14,17,19-20H2,1H3,(H,26,31)/t21-,33+/m0/s1
InChIKeySUYOHEFFNWVPNF-AUSOSSAASA-N
MW467.64 g/mol
LogP3.29
Rot. Bonds10

About N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide

N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide (PubChem CID 98475761) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
PubChem CID98475761
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC NameN-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
SMILESC[C@H]1CCCCN1CCCNC(=O)C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C25H33N5O2S/c1-21-10-5-6-14-28(21)17-9-13-26-24(31)20-33(32)19-22-18-27-30(23-11-3-2-4-12-23)25(22)29-15-7-8-16-29/h2-4,7-8,11-12,15-16,18,21H,5-6,9-10,13-14,17,19-20H2,1H3,(H,26,31)/t21-,33+/m0/s1
InChIKeySUYOHEFFNWVPNF-AUSOSSAASA-N
XLogP3.29
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714739
2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714740
2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 92726600
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
CID 92889540
N-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 85018800
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 22511699
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
CID 92668941
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-pyrazol-1-ylbenzamide
CID 9473184
N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742342
2-(2-cyanophenoxy)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 9472760
(2S)-2-amino-N-[3-(2-methylpiperidin-1-yl)propyl]-2-phenylacetamide
CID 104897103

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide (CID 98475761) is N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide.
What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide is C[C@H]1CCCCN1CCCNC(=O)C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
The InChIKey is SUYOHEFFNWVPNF-AUSOSSAASA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-21-10-5-6-14-28(21)17-9-13-26-24(31)20-33(32)19-22-18-27-30(23-11-3-2-4-12-23)25(22)29-15-7-8-16-29/h2-4,7-8,11-12,15-16,18,21H,5-6,9-10,13-14,17,19-20H2,1H3,(H,26,31)/t21-,33+/m0/s1.
What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide has a molecular weight of 467.64 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide is sourced from PubChem (CID 98475761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).