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

C27H36Cl2N4O2S — CID 68923237

IUPAC4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4csc(C#N)c4)CC3)noc12.Cl.Cl
InChIInChI=1S/C27H34N4O2S.2ClH/c1-30(2)16-24-26(32-17-20-3-4-20)8-6-23-25(29-33-27(23)24)7-5-19-9-11-31(12-10-19)15-21-13-22(14-28)34-18-21;;/h6,8,13,18-20H,3-5,7,9-12,15-17H2,1-2H3;2*1H
InChIKeyVDTGYIGPWFVALU-UHFFFAOYSA-N
MW551.58 g/mol
LogP6.30
Rot. Bonds10

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

4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (PubChem CID 68923237) has the molecular formula C27H36Cl2N4O2S and a molecular weight of 551.58 g/mol. Its IUPAC name is 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
PubChem CID68923237
Molecular FormulaC27H36Cl2N4O2S
Molecular Weight551.58 g/mol
Exact Mass550.19
IUPAC Name4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4csc(C#N)c4)CC3)noc12.Cl.Cl
InChIInChI=1S/C27H34N4O2S.2ClH/c1-30(2)16-24-26(32-17-20-3-4-20)8-6-23-25(29-33-27(23)24)7-5-19-9-11-31(12-10-19)15-21-13-22(14-28)34-18-21;;/h6,8,13,18-20H,3-5,7,9-12,15-17H2,1-2H3;2*1H
InChIKeyVDTGYIGPWFVALU-UHFFFAOYSA-N
XLogP6.30
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride
CID 68924384
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 58018513
5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
CID 68923399
1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 87623407
bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile
CID 68920961
1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923436
1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68922733
1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018385
1-[6-(cyclopropylmethoxy)-3-[2-[1-(oxolan-3-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68919637
bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 158413947
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 58018354

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The IUPAC name of 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (CID 68923237) is 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.
What is the SMILES notation for 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The canonical SMILES for 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4csc(C#N)c4)CC3)noc12.Cl.Cl.
What is the InChIKey of 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The InChIKey is VDTGYIGPWFVALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S.2ClH/c1-30(2)16-24-26(32-17-20-3-4-20)8-6-23-25(29-33-27(23)24)7-5-19-9-11-31(12-10-19)15-21-13-22(14-28)34-18-21;;/h6,8,13,18-20H,3-5,7,9-12,15-17H2,1-2H3;2*1H.
What are the key properties of 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride has a molecular weight of 551.58 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 68923237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).