2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C19H25N5OS — CID 119884652

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C19H25N5OS/c25-19(16-11-13-3-1-2-4-14(13)22-16)24-8-6-23(7-9-24)18-17-15(5-10-26-17)20-12-21-18/h5,10,12-14,16,22H,1-4,6-9,11H2
InChIKeyWHQRABHLAMBDCR-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.26
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 119884652) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID119884652
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C19H25N5OS/c25-19(16-11-13-3-1-2-4-14(13)22-16)24-8-6-23(7-9-24)18-17-15(5-10-26-17)20-12-21-18/h5,10,12-14,16,22H,1-4,6-9,11H2
InChIKeyWHQRABHLAMBDCR-UHFFFAOYSA-N
XLogP2.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119884643
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 119270995
4,5,6,7-tetrahydro-1H-indazol-4-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 136514406
pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 95558166
1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 51301531
1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119851684
1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone
CID 95617572
[(3S)-3-methylpiperidin-1-yl]-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 36835902
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783787
4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783789
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 119884652) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(C1CC2CCCCC2N1)N1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is WHQRABHLAMBDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c25-19(16-11-13-3-1-2-4-14(13)22-16)24-8-6-23(7-9-24)18-17-15(5-10-26-17)20-12-21-18/h5,10,12-14,16,22H,1-4,6-9,11H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 371.51 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 119884652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).