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

C27H37N5O2S — CID 68923198

IUPACN-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCNC.Cc1c(N2CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12
InChIInChI=1S/C25H30N4O2S.C2H7N/c1-18-24(29-12-14-30-15-13-29)7-5-22-23(27-31-25(18)22)6-2-19-8-10-28(11-9-19)17-21-4-3-20(16-26)32-21;1-3-2/h3-5,7,19H,2,6,8-15,17H2,1H3;3H,1-2H3
InChIKeyKTBKQBBHZZTREM-UHFFFAOYSA-N
MW495.69 g/mol
LogP4.59
Rot. Bonds6

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

N-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile (PubChem CID 68923198) has the molecular formula C27H37N5O2S and a molecular weight of 495.69 g/mol. Its IUPAC name is N-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-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-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
PubChem CID68923198
Molecular FormulaC27H37N5O2S
Molecular Weight495.69 g/mol
Exact Mass495.27
IUPAC NameN-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCNC.Cc1c(N2CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12
InChIInChI=1S/C25H30N4O2S.C2H7N/c1-18-24(29-12-14-30-15-13-29)7-5-22-23(27-31-25(18)22)6-2-19-8-10-28(11-9-19)17-21-4-3-20(16-26)32-21;1-3-2/h3-5,7,19H,2,6,8-15,17H2,1H3;3H,1-2H3
InChIKeyKTBKQBBHZZTREM-UHFFFAOYSA-N
XLogP4.59
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-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-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile (CID 68923198) is N-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-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-morpholin-4-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-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile is CNC.Cc1c(N2CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.
What is the InChIKey of N-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The InChIKey is KTBKQBBHZZTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S.C2H7N/c1-18-24(29-12-14-30-15-13-29)7-5-22-23(27-31-25(18)22)6-2-19-8-10-28(11-9-19)17-21-4-3-20(16-26)32-21;1-3-2/h3-5,7,19H,2,6,8-15,17H2,1H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
N-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 495.69 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;5-[[4-[2-(7-methyl-6-morpholin-4-yl-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 68923198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).