5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile

C27H35N5O2S — CID 24830420

IUPAC5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCN(C)Cc1c(N2CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12
InChIInChI=1S/C27H35N5O2S/c1-30(2)19-24-26(32-13-15-33-16-14-32)8-6-23-25(29-34-27(23)24)7-3-20-9-11-31(12-10-20)18-22-5-4-21(17-28)35-22/h4-6,8,20H,3,7,9-16,18-19H2,1-2H3
InChIKeyGHJOFMVNFUHLOH-UHFFFAOYSA-N
MW493.68 g/mol
LogP4.50
Rot. Bonds8

About 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile

5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile (PubChem CID 24830420) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
PubChem CID24830420
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCN(C)Cc1c(N2CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12
InChIInChI=1S/C27H35N5O2S/c1-30(2)19-24-26(32-13-15-33-16-14-32)8-6-23-25(29-34-27(23)24)7-3-20-9-11-31(12-10-20)18-22-5-4-21(17-28)35-22/h4-6,8,20H,3,7,9-16,18-19H2,1-2H3
InChIKeyGHJOFMVNFUHLOH-UHFFFAOYSA-N
XLogP4.50
TPSA68.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile (CID 24830420) is 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile is CN(C)Cc1c(N2CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.
What is the InChIKey of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The InChIKey is GHJOFMVNFUHLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-30(2)19-24-26(32-13-15-33-16-14-32)8-6-23-25(29-34-27(23)24)7-3-20-9-11-31(12-10-20)18-22-5-4-21(17-28)35-22/h4-6,8,20H,3,7,9-16,18-19H2,1-2H3.
What are the key properties of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 493.68 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 24830420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).