N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C23H31N3O4S — CID 68922369

IUPACN-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCNC.Cc1c(OCc2cccs2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C21H24N2O4S.C2H7N/c1-14-19(26-13-16-3-2-12-28-16)7-5-17-18(22-27-20(14)17)6-4-15-8-10-23(11-9-15)21(24)25;1-3-2/h2-3,5,7,12,15H,4,6,8-11,13H2,1H3,(H,24,25);3H,1-2H3
InChIKeyJTXBRIHBLLZNAH-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.93
Rot. Bonds6

About N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68922369) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound NameN-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68922369
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCNC.Cc1c(OCc2cccs2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C21H24N2O4S.C2H7N/c1-14-19(26-13-16-3-2-12-28-16)7-5-17-18(22-27-20(14)17)6-4-15-8-10-23(11-9-15)21(24)25;1-3-2/h2-3,5,7,12,15H,4,6,8-11,13H2,1H3,(H,24,25);3H,1-2H3
InChIKeyJTXBRIHBLLZNAH-UHFFFAOYSA-N
XLogP4.93
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68921080
tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018820
tert-butyl 4-[2-[7-methyl-6-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924018
tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920979
4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid
CID 68924980
tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924966
tert-butyl 4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920817
3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
CID 68919505
4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68922938
tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68920316
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
[6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine
CID 68923120

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68922369) is N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is CNC.Cc1c(OCc2cccs2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12.
What is the InChIKey of N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is JTXBRIHBLLZNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S.C2H7N/c1-14-19(26-13-16-3-2-12-28-16)7-5-17-18(22-27-20(14)17)6-4-15-8-10-23(11-9-15)21(24)25;1-3-2/h2-3,5,7,12,15H,4,6,8-11,13H2,1H3,(H,24,25);3H,1-2H3.
What are the key properties of N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 445.59 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;4-[2-[7-methyl-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68922369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).