N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

C22H30N4O4S2 — CID 18776531

IUPACN-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30N4O4S2/c27-19(24-21(28)25-22-10-15-7-16(11-22)9-17(8-15)12-22)14-31-20-4-3-18(13-23-20)32(29,30)26-5-1-2-6-26/h3-4,13,15-17H,1-2,5-12,14H2,(H2,24,25,27,28)
InChIKeyMUCZWGHORAGUGY-UHFFFAOYSA-N
MW478.64 g/mol
LogP2.75
Rot. Bonds6

About N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 18776531) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID18776531
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC NameN-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30N4O4S2/c27-19(24-21(28)25-22-10-15-7-16(11-22)9-17(8-15)12-22)14-31-20-4-3-18(13-23-20)32(29,30)26-5-1-2-6-26/h3-4,13,15-17H,1-2,5-12,14H2,(H2,24,25,27,28)
InChIKeyMUCZWGHORAGUGY-UHFFFAOYSA-N
XLogP2.75
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopentylcarbamoyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117534
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
N-cyclopentyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779585
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
N-[(2R)-pentan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779660
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598
N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 55484381
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
N-(4-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117204
methyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
CID 7561709
N-(2,6-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779570
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7593941

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (CID 18776531) is N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is MUCZWGHORAGUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c27-19(24-21(28)25-22-10-15-7-16(11-22)9-17(8-15)12-22)14-31-20-4-3-18(13-23-20)32(29,30)26-5-1-2-6-26/h3-4,13,15-17H,1-2,5-12,14H2,(H2,24,25,27,28).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 478.64 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 18776531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).