1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one

C18H22N4OS — CID 110138983

IUPAC1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1C[C@H]2CC[C@@H](Nc3cnccn3)[C@H]2C1
InChIInChI=1S/C18H22N4OS/c23-18(6-4-14-2-1-9-24-14)22-11-13-3-5-16(15(13)12-22)21-17-10-19-7-8-20-17/h1-2,7-10,13,15-16H,3-6,11-12H2,(H,20,21)/t13-,15+,16-/m1/s1
InChIKeyZSKKFRDUSZTJPX-VNQPRFMTSA-N
MW342.47 g/mol
LogP2.82
Rot. Bonds5

About 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one

1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 110138983) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID110138983
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1C[C@H]2CC[C@@H](Nc3cnccn3)[C@H]2C1
InChIInChI=1S/C18H22N4OS/c23-18(6-4-14-2-1-9-24-14)22-11-13-3-5-16(15(13)12-22)21-17-10-19-7-8-20-17/h1-2,7-10,13,15-16H,3-6,11-12H2,(H,20,21)/t13-,15+,16-/m1/s1
InChIKeyZSKKFRDUSZTJPX-VNQPRFMTSA-N
XLogP2.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

1-(2-pyrazin-2-ylmorpholin-4-yl)-3-thiophen-2-ylpropan-1-one
CID 127246266
1-[4-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]piperidin-1-yl]ethanone
CID 155986841
1-[(2R)-2-pyridin-4-ylmorpholin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 124986253
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78790937
1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one
CID 72865362
3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one
CID 131703833
N-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 110822080
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124955122
1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 127247595

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one (CID 110138983) is 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1C[C@H]2CC[C@@H](Nc3cnccn3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is ZSKKFRDUSZTJPX-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H22N4OS/c23-18(6-4-14-2-1-9-24-14)22-11-13-3-5-16(15(13)12-22)21-17-10-19-7-8-20-17/h1-2,7-10,13,15-16H,3-6,11-12H2,(H,20,21)/t13-,15+,16-/m1/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one?
1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 342.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110138983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).