3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone

C19H21ClN2O2S — CID 19503279

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccc(Cl)cc2)cs1)N1CCN2CCCC2C1
InChIInChI=1S/C19H21ClN2O2S/c20-15-3-5-17(6-4-15)24-12-14-10-18(25-13-14)19(23)22-9-8-21-7-1-2-16(21)11-22/h3-6,10,13,16H,1-2,7-9,11-12H2
InChIKeyKMYRBTHJOCEWGA-UHFFFAOYSA-N
MW376.91 g/mol
LogP3.90
Rot. Bonds4

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19503279) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19503279
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccc(Cl)cc2)cs1)N1CCN2CCCC2C1
InChIInChI=1S/C19H21ClN2O2S/c20-15-3-5-17(6-4-15)24-12-14-10-18(25-13-14)19(23)22-9-8-21-7-1-2-16(21)11-22/h3-6,10,13,16H,1-2,7-9,11-12H2
InChIKeyKMYRBTHJOCEWGA-UHFFFAOYSA-N
XLogP3.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone with MolForge

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone
CID 19498942
4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620576
[4-(benzenesulfonyl)piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503455
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19503399
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19503403
[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 19499165
4-[(4-chlorophenoxy)methyl]-N-cycloheptylthiophene-2-carboxamide
CID 19503276
4-[(4-chlorophenoxy)methyl]-N-cyclohexylthiophene-2-carboxamide
CID 19503355
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone
CID 95589911
4-[(4-chlorophenoxy)methyl]-N-cyclopropylthiophene-2-carboxamide
CID 19503287
ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate
CID 19483481
(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone (CID 19503279) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone is O=C(c1cc(COc2ccc(Cl)cc2)cs1)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is KMYRBTHJOCEWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c20-15-3-5-17(6-4-15)24-12-14-10-18(25-13-14)19(23)22-9-8-21-7-1-2-16(21)11-22/h3-6,10,13,16H,1-2,7-9,11-12H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 376.91 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19503279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).