3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C26H24ClN3O2S — CID 141128011

IUPAC3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(-c3cccc(CN4CCCC4)c3)cc2)no1)c1sccc1Cl
InChIInChI=1S/C26H24ClN3O2S/c27-23-10-13-33-25(23)26(31)28-16-22-15-24(29-32-22)20-8-6-19(7-9-20)21-5-3-4-18(14-21)17-30-11-1-2-12-30/h3-10,13-15H,1-2,11-12,16-17H2,(H,28,31)
InChIKeyMXZBJKVVWGCOMI-UHFFFAOYSA-N
MW478.02 g/mol
LogP6.25
Rot. Bonds7

About 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 141128011) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID141128011
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC Name3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(-c3cccc(CN4CCCC4)c3)cc2)no1)c1sccc1Cl
InChIInChI=1S/C26H24ClN3O2S/c27-23-10-13-33-25(23)26(31)28-16-22-15-24(29-32-22)20-8-6-19(7-9-20)21-5-3-4-18(14-21)17-30-11-1-2-12-30/h3-10,13-15H,1-2,11-12,16-17H2,(H,28,31)
InChIKeyMXZBJKVVWGCOMI-UHFFFAOYSA-N
XLogP6.25
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 141128011) is 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is O=C(NCc1cc(-c2ccc(-c3cccc(CN4CCCC4)c3)cc2)no1)c1sccc1Cl.
What is the InChIKey of 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is MXZBJKVVWGCOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c27-23-10-13-33-25(23)26(31)28-16-22-15-24(29-32-22)20-8-6-19(7-9-20)21-5-3-4-18(14-21)17-30-11-1-2-12-30/h3-10,13-15H,1-2,11-12,16-17H2,(H,28,31).
What are the key properties of 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 478.02 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 141128011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).