methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene

C27H57N5O3S — CID 157251379

IUPACmethane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene
SMILESC.C.C.C1CCNC1.C1CCOCNC1.C1CNCOC1.C1COCN1.c1cc[nH]c1.c1ccsc1
InChIInChI=1S/C5H11NO.C4H9NO.C4H9N.C4H5N.C4H4S.C3H7NO.3CH4/c1-2-4-7-5-6-3-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;;;/h6H,1-5H2;5H,1-4H2;5H,1-4H2;1-5H;1-4H;4H,1-3H2;3*1H4
InChIKeyAWJPFEQMIGUVHT-UHFFFAOYSA-N
MW531.85 g/mol
LogP4.90
Rot. Bonds

About methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene

methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene (PubChem CID 157251379) has the molecular formula C27H57N5O3S and a molecular weight of 531.85 g/mol. Its IUPAC name is methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene.

Molecular Properties

Compound Namemethane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene
PubChem CID157251379
Molecular FormulaC27H57N5O3S
Molecular Weight531.85 g/mol
Exact Mass531.42
IUPAC Namemethane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene
SMILESC.C.C.C1CCNC1.C1CCOCNC1.C1CNCOC1.C1COCN1.c1cc[nH]c1.c1ccsc1
InChIInChI=1S/C5H11NO.C4H9NO.C4H9N.C4H5N.C4H4S.C3H7NO.3CH4/c1-2-4-7-5-6-3-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;;;/h6H,1-5H2;5H,1-4H2;5H,1-4H2;1-5H;1-4H;4H,1-3H2;3*1H4
InChIKeyAWJPFEQMIGUVHT-UHFFFAOYSA-N
XLogP4.90
TPSA91.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.85
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 174642014
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CID 66747485
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CID 143301989
1-oxa-4,7,10-triazacyclotridecane
CID 22755933
morpholine;pyrrolidine
CID 159577273
azepane;azocane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;oxepane;oxocane
CID 157321050
cyclopentane;oxolane;pyrrolidine
CID 161204353
benzene;piperazine;thiophene
CID 174504354
1,4-dioxine;1,4-oxazepane
CID 122483502
furan;1H-pyrrole;thiophene
CID 18943047
azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine
CID 159808302

Frequently Asked Questions

What is the IUPAC name of methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene?
The IUPAC name of methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene (CID 157251379) is methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene.
What is the SMILES notation for methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene?
The canonical SMILES for methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene is C.C.C.C1CCNC1.C1CCOCNC1.C1CNCOC1.C1COCN1.c1cc[nH]c1.c1ccsc1.
What is the InChIKey of methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene?
The InChIKey is AWJPFEQMIGUVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C4H9NO.C4H9N.C4H5N.C4H4S.C3H7NO.3CH4/c1-2-4-7-5-6-3-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;;;/h6H,1-5H2;5H,1-4H2;5H,1-4H2;1-5H;1-4H;4H,1-3H2;3*1H4.
What are the key properties of methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene?
methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene has a molecular weight of 531.85 g/mol, XLogP of 4.90, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,3-oxazepane;1,3-oxazinane;1,3-oxazolidine;1H-pyrrole;pyrrolidine;thiophene is sourced from PubChem (CID 157251379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).