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

C28H39N5OS — CID 68917661

IUPACN-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCNC.Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12
InChIInChI=1S/C26H32N4OS.C2H7N/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
InChIKeyKTMCHYRJYQMHEF-UHFFFAOYSA-N
MW493.72 g/mol
LogP5.74
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

N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile (PubChem CID 68917661) has the molecular formula C28H39N5OS and a molecular weight of 493.72 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.

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
PubChem CID68917661
Molecular FormulaC28H39N5OS
Molecular Weight493.72 g/mol
Exact Mass493.29
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
SMILESCNC.Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12
InChIInChI=1S/C26H32N4OS.C2H7N/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
InChIKeyKTMCHYRJYQMHEF-UHFFFAOYSA-N
XLogP5.74
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 68917661) 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.
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?
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 is CNC.Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.
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?
The InChIKey is KTMCHYRJYQMHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS.C2H7N/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.
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?
N-methylmethanamine;5-[[4-[2-(7-methyl-6-piperidin-1-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 493.72 g/mol, XLogP of 5.74, 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 is sourced from PubChem (CID 68917661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).