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

C27H37Cl2N5O2S — CID 68924407

IUPAC5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCN(C)Cc1c(N2CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl
InChIInChI=1S/C27H35N5O2S.2ClH/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;2*1H
InChIKeyPTLSEZTWSYEIDG-UHFFFAOYSA-N
MW566.60 g/mol
LogP5.35
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;dihydrochloride

5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (PubChem CID 68924407) has the molecular formula C27H37Cl2N5O2S and a molecular weight of 566.60 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;dihydrochloride.

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;dihydrochloride
PubChem CID68924407
Molecular FormulaC27H37Cl2N5O2S
Molecular Weight566.60 g/mol
Exact Mass565.20
IUPAC Name5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCN(C)Cc1c(N2CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl
InChIInChI=1S/C27H35N5O2S.2ClH/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;2*1H
InChIKeyPTLSEZTWSYEIDG-UHFFFAOYSA-N
XLogP5.35
TPSA68.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;dihydrochloride?
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;dihydrochloride (CID 68924407) is 5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is CN(C)Cc1c(N2CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl.
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;dihydrochloride?
The InChIKey is PTLSEZTWSYEIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S.2ClH/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;2*1H.
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;dihydrochloride?
5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride has a molecular weight of 566.60 g/mol, XLogP of 5.35, 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;dihydrochloride is sourced from PubChem (CID 68924407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).