1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one

C27H27ClN2O2S — CID 147449404

IUPAC1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
SMILESO=C(CCC1CC(c2cccc(-c3ccccc3CN3CCCC3)c2)=NO1)c1ccc(Cl)s1
InChIInChI=1S/C27H27ClN2O2S/c28-27-13-12-26(33-27)25(31)11-10-22-17-24(29-32-22)20-8-5-7-19(16-20)23-9-2-1-6-21(23)18-30-14-3-4-15-30/h1-2,5-9,12-13,16,22H,3-4,10-11,14-15,17-18H2
InChIKeyDXTPVFNASZIYST-UHFFFAOYSA-N
MW479.05 g/mol
LogP6.82
Rot. Bonds8

About 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one

1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one (PubChem CID 147449404) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
PubChem CID147449404
Molecular FormulaC27H27ClN2O2S
Molecular Weight479.05 g/mol
Exact Mass478.15
IUPAC Name1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
SMILESO=C(CCC1CC(c2cccc(-c3ccccc3CN3CCCC3)c2)=NO1)c1ccc(Cl)s1
InChIInChI=1S/C27H27ClN2O2S/c28-27-13-12-26(33-27)25(31)11-10-22-17-24(29-32-22)20-8-5-7-19(16-20)23-9-2-1-6-21(23)18-30-14-3-4-15-30/h1-2,5-9,12-13,16,22H,3-4,10-11,14-15,17-18H2
InChIKeyDXTPVFNASZIYST-UHFFFAOYSA-N
XLogP6.82
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 160650851
4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one
CID 157213972
1-(5-chlorothiophen-2-yl)-3-[3-[4-[(2-ethoxy-4-pyridinyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 158520975
3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 146918950
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
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N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
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CID 162417848

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one (CID 147449404) is 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one is O=C(CCC1CC(c2cccc(-c3ccccc3CN3CCCC3)c2)=NO1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one?
The InChIKey is DXTPVFNASZIYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c28-27-13-12-26(33-27)25(31)11-10-22-17-24(29-32-22)20-8-5-7-19(16-20)23-9-2-1-6-21(23)18-30-14-3-4-15-30/h1-2,5-9,12-13,16,22H,3-4,10-11,14-15,17-18H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one?
1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one has a molecular weight of 479.05 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one is sourced from PubChem (CID 147449404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).