5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole

C18H26N4O — CID 83949548

IUPAC5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole
SMILESc1cc2oc(C3CCNCC3)nc2cc1CN1CCCNCC1
InChIInChI=1S/C18H26N4O/c1-6-19-9-11-22(10-1)13-14-2-3-17-16(12-14)21-18(23-17)15-4-7-20-8-5-15/h2-3,12,15,19-20H,1,4-11,13H2
InChIKeyQJPIXADQZOUWGR-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.09
Rot. Bonds3

About 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole

5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole (PubChem CID 83949548) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole
PubChem CID83949548
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole
SMILESc1cc2oc(C3CCNCC3)nc2cc1CN1CCCNCC1
InChIInChI=1S/C18H26N4O/c1-6-19-9-11-22(10-1)13-14-2-3-17-16(12-14)21-18(23-17)15-4-7-20-8-5-15/h2-3,12,15,19-20H,1,4-11,13H2
InChIKeyQJPIXADQZOUWGR-UHFFFAOYSA-N
XLogP2.09
TPSA53.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
CID 83949534
2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
CID 112719850
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
CID 82500375
2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 83949516
5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615042
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
(5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
CID 143989291
2-cyclopropyl-N-(piperidin-4-ylmethyl)-1,3-benzoxazol-5-amine
CID 79701065
5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55766602
2-cyclopropyl-5-(2-methylpropyl)-1,3-benzoxazole
CID 82230675
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
5-chloro-2-pyrrolidin-3-yl-1,3-benzoxazole
CID 63032538

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole (CID 83949548) is 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole is c1cc2oc(C3CCNCC3)nc2cc1CN1CCCNCC1.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole?
The InChIKey is QJPIXADQZOUWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-6-19-9-11-22(10-1)13-14-2-3-17-16(12-14)21-18(23-17)15-4-7-20-8-5-15/h2-3,12,15,19-20H,1,4-11,13H2.
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole?
5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole has a molecular weight of 314.43 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole is sourced from PubChem (CID 83949548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).