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

C28H41Cl2N5OS — CID 68923117

IUPACN-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCNC.Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl
InChIInChI=1S/C26H32N4OS.C2H7N.2ClH/c1-19-25(30-13-3-2-4-14-30)10-8-23-24(28-31-26(19)23)9-5-20-11-15-29(16-12-20)18-22-7-6-21(17-27)32-22;1-3-2;;/h6-8,10,20H,2-5,9,11-16,18H2,1H3;3H,1-2H3;2*1H
InChIKeyDVRDIDZRUCXGLE-UHFFFAOYSA-N
MW566.64 g/mol
LogP6.58
Rot. Bonds6

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

N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (PubChem CID 68923117) has the molecular formula C28H41Cl2N5OS and a molecular weight of 566.64 g/mol. Its IUPAC name is N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound NameN-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
PubChem CID68923117
Molecular FormulaC28H41Cl2N5OS
Molecular Weight566.64 g/mol
Exact Mass565.24
IUPAC NameN-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCNC.Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl
InChIInChI=1S/C26H32N4OS.C2H7N.2ClH/c1-19-25(30-13-3-2-4-14-30)10-8-23-24(28-31-26(19)23)9-5-20-11-15-29(16-12-20)18-22-7-6-21(17-27)32-22;1-3-2;;/h6-8,10,20H,2-5,9,11-16,18H2,1H3;3H,1-2H3;2*1H
InChIKeyDVRDIDZRUCXGLE-UHFFFAOYSA-N
XLogP6.58
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The IUPAC name of N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (CID 68923117) is N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.
What is the SMILES notation for N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The canonical SMILES for N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is CNC.Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl.
What is the InChIKey of N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The InChIKey is DVRDIDZRUCXGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS.C2H7N.2ClH/c1-19-25(30-13-3-2-4-14-30)10-8-23-24(28-31-26(19)23)9-5-20-11-15-29(16-12-20)18-22-7-6-21(17-27)32-22;1-3-2;;/h6-8,10,20H,2-5,9,11-16,18H2,1H3;3H,1-2H3;2*1H.
What are the key properties of N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride has a molecular weight of 566.64 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 68923117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).