2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C21H28N2O2S — CID 9478177

IUPAC2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H28N2O2S/c24-19(17-8-18(22-12-17)20(25)23-3-1-2-4-23)13-26-21-9-14-5-15(10-21)7-16(6-14)11-21/h8,12,14-16,22H,1-7,9-11,13H2
InChIKeyTWSSRDJPLNVFHP-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.14
Rot. Bonds5

About 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 9478177) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID9478177
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H28N2O2S/c24-19(17-8-18(22-12-17)20(25)23-3-1-2-4-23)13-26-21-9-14-5-15(10-21)7-16(6-14)11-21/h8,12,14-16,22H,1-7,9-11,13H2
InChIKeyTWSSRDJPLNVFHP-UHFFFAOYSA-N
XLogP4.14
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
2-piperidin-1-ium-1-yl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9249698
2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 55436712
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17443156
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17459420
3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43034189
1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one
CID 8513753
(7aR)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 27941969
2-(4-benzoylpiperidin-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 33214961
benzhydryl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]azanium
CID 9445986
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 4-carbamoylbenzoate
CID 31805396
1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 9478177) is 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is O=C(CSC12CC3CC(CC(C3)C1)C2)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is TWSSRDJPLNVFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c24-19(17-8-18(22-12-17)20(25)23-3-1-2-4-23)13-26-21-9-14-5-15(10-21)7-16(6-14)11-21/h8,12,14-16,22H,1-7,9-11,13H2.
What are the key properties of 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 372.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 9478177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).