1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine

C57H123N9O3S2 — CID 158509103

IUPAC1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine
SMILESCC(C)N1CCC1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCSCC1
InChIInChI=1S/2C8H17N.C7H16N2.C7H15NO2S.C7H15NO.C7H15NS.C7H15N.C6H13N/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-11(9,10)6-4-8;2*1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7/h2*8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyHKVDBTOCVPGTHD-UHFFFAOYSA-N
MW1046.80 g/mol
LogP8.95
Rot. Bonds8

About 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine

1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine (PubChem CID 158509103) has the molecular formula C57H123N9O3S2 and a molecular weight of 1046.80 g/mol. Its IUPAC name is 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine.

Molecular Properties

Compound Name1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine
PubChem CID158509103
Molecular FormulaC57H123N9O3S2
Molecular Weight1046.80 g/mol
Exact Mass1045.92
IUPAC Name1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine
SMILESCC(C)N1CCC1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCSCC1
InChIInChI=1S/2C8H17N.C7H16N2.C7H15NO2S.C7H15NO.C7H15NS.C7H15N.C6H13N/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-11(9,10)6-4-8;2*1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7/h2*8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyHKVDBTOCVPGTHD-UHFFFAOYSA-N
XLogP8.95
TPSA81.32 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.80
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine?
The IUPAC name of 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine (CID 158509103) is 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine.
What is the SMILES notation for 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine?
The canonical SMILES for 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine is CC(C)N1CCC1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCSCC1.
What is the InChIKey of 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine?
The InChIKey is HKVDBTOCVPGTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17N.C7H16N2.C7H15NO2S.C7H15NO.C7H15NS.C7H15N.C6H13N/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-11(9,10)6-4-8;2*1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7/h2*8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine?
1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine has a molecular weight of 1046.80 g/mol, XLogP of 8.95, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylazetidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-ylthiomorpholine is sourced from PubChem (CID 158509103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).