[4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone

C20H26N2O3S — CID 131646922

IUPAC[4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1Cc2cccn2C(CCOCC2CCOCC2)C1
InChIInChI=1S/C20H26N2O3S/c23-20(19-4-2-12-26-19)21-13-17-3-1-8-22(17)18(14-21)7-11-25-15-16-5-9-24-10-6-16/h1-4,8,12,16,18H,5-7,9-11,13-15H2
InChIKeyZZEBAPFFDUHKIY-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.58
Rot. Bonds6

About [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone

[4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone (PubChem CID 131646922) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone
PubChem CID131646922
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name[4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1Cc2cccn2C(CCOCC2CCOCC2)C1
InChIInChI=1S/C20H26N2O3S/c23-20(19-4-2-12-26-19)21-13-17-3-1-8-22(17)18(14-21)7-11-25-15-16-5-9-24-10-6-16/h1-4,8,12,16,18H,5-7,9-11,13-15H2
InChIKeyZZEBAPFFDUHKIY-UHFFFAOYSA-N
XLogP3.58
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylpyrrol-2-yl)-[(7R)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 124815853
(5-methylthiophen-2-yl)-[(5S)-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 124788803
N-[3-(cyclopropylmethoxy)propyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 18120928
[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 131653522
[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 133140875
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
[(7R)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-thiophen-3-ylmethanone
CID 124793376
[3-(morpholin-4-ylsulfonylmethyl)azetidin-1-yl]-thiophen-2-ylmethanone
CID 125423656
[3-(2-chloroethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801038
[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801408
2-[1-(thiophene-2-carbonyl)piperidin-3-yl]acetic acid
CID 62690225
(1-methylpyrrol-2-yl)-[(4S)-4-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 124815778

Frequently Asked Questions

What is the IUPAC name of [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone (CID 131646922) is [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1Cc2cccn2C(CCOCC2CCOCC2)C1.
What is the InChIKey of [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone?
The InChIKey is ZZEBAPFFDUHKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c23-20(19-4-2-12-26-19)21-13-17-3-1-8-22(17)18(14-21)7-11-25-15-16-5-9-24-10-6-16/h1-4,8,12,16,18H,5-7,9-11,13-15H2.
What are the key properties of [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone?
[4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone has a molecular weight of 374.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 131646922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).