N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine

C27H37N5O — CID 58018843

IUPACN,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12
InChIInChI=1S/C27H37N5O/c1-30(2)20-23-25(31-16-6-3-7-17-31)12-10-22-24(29-33-27(22)23)11-9-21-13-18-32(19-14-21)26-8-4-5-15-28-26/h4-5,8,10,12,15,21H,3,6-7,9,11,13-14,16-20H2,1-2H3
InChIKeySFTSQYWSXHYWDE-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.12
Rot. Bonds7

About N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine

N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine (PubChem CID 58018843) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine
PubChem CID58018843
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC NameN,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12
InChIInChI=1S/C27H37N5O/c1-30(2)20-23-25(31-16-6-3-7-17-31)12-10-22-24(29-33-27(22)23)11-9-21-13-18-32(19-14-21)26-8-4-5-15-28-26/h4-5,8,10,12,15,21H,3,6-7,9,11,13-14,16-20H2,1-2H3
InChIKeySFTSQYWSXHYWDE-UHFFFAOYSA-N
XLogP5.12
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine (CID 58018843) is N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine is CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.
What is the InChIKey of N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine?
The InChIKey is SFTSQYWSXHYWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-30(2)20-23-25(31-16-6-3-7-17-31)12-10-22-24(29-33-27(22)23)11-9-21-13-18-32(19-14-21)26-8-4-5-15-28-26/h4-5,8,10,12,15,21H,3,6-7,9,11,13-14,16-20H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine?
N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine has a molecular weight of 447.63 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine is sourced from PubChem (CID 58018843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).