[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone

C16H22N2O3S — CID 97460320

IUPAC[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C16H22N2O3S/c19-16(12-3-9-22-11-12)18-10-14(17-4-7-20-8-5-17)15-13(18)2-1-6-21-15/h3,9,11,13-15H,1-2,4-8,10H2/t13-,14-,15+/m0/s1
InChIKeyBTZZEXDTARSYAM-SOUVJXGZSA-N
MW322.43 g/mol
LogP1.45
Rot. Bonds2

About [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone

[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone (PubChem CID 97460320) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
PubChem CID97460320
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C16H22N2O3S/c19-16(12-3-9-22-11-12)18-10-14(17-4-7-20-8-5-17)15-13(18)2-1-6-21-15/h3,9,11,13-15H,1-2,4-8,10H2/t13-,14-,15+/m0/s1
InChIKeyBTZZEXDTARSYAM-SOUVJXGZSA-N
XLogP1.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97362678
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97377400
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97377477
[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 97380195
[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97380207
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 97420779
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 97421660
[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
CID 97460330
N-[(3R,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
CID 97460410
N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
CID 97461341
[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97508942
4-{2-[1-(Thiophene-3-carbonyl)piperidin-2-YL]ethyl}morpholine
CID 53193439

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone (CID 97460320) is [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
The InChIKey is BTZZEXDTARSYAM-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-16(12-3-9-22-11-12)18-10-14(17-4-7-20-8-5-17)15-13(18)2-1-6-21-15/h3,9,11,13-15H,1-2,4-8,10H2/t13-,14-,15+/m0/s1.
What are the key properties of [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone has a molecular weight of 322.43 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97460320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).