N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

C23H31N3O3S2 — CID 43029124

IUPACN-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCC(C)CC(NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccccc1
InChIInChI=1S/C23H31N3O3S2/c1-18(2)15-21(19-9-5-3-6-10-19)25-22(27)17-30-23-12-11-20(16-24-23)31(28,29)26-13-7-4-8-14-26/h3,5-6,9-12,16,18,21H,4,7-8,13-15,17H2,1-2H3,(H,25,27)
InChIKeyRRHVYKKRDMGBAT-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.25
Rot. Bonds9

About N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 43029124) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID43029124
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC NameN-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCC(C)CC(NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccccc1
InChIInChI=1S/C23H31N3O3S2/c1-18(2)15-21(19-9-5-3-6-10-19)25-22(27)17-30-23-12-11-20(16-24-23)31(28,29)26-13-7-4-8-14-26/h3,5-6,9-12,16,18,21H,4,7-8,13-15,17H2,1-2H3,(H,25,27)
InChIKeyRRHVYKKRDMGBAT-UHFFFAOYSA-N
XLogP4.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 41061664
N-[(2R)-pentan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779660
N-(1-naphthalen-1-ylethyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 46608825
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 24580145
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
methyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
CID 7561709
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 132664657

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (CID 43029124) is N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is CC(C)CC(NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is RRHVYKKRDMGBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c1-18(2)15-21(19-9-5-3-6-10-19)25-22(27)17-30-23-12-11-20(16-24-23)31(28,29)26-13-7-4-8-14-26/h3,5-6,9-12,16,18,21H,4,7-8,13-15,17H2,1-2H3,(H,25,27).
What are the key properties of N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 461.65 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 43029124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).