[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol

C18H21N5O3S — CID 123721217

IUPAC[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol
SMILESOCc1csc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)n1
InChIInChI=1S/C18H21N5O3S/c24-10-14-11-27-18(19-14)13-5-15-17(21-26-20-15)16(6-13)23-8-12(9-23)7-22-1-3-25-4-2-22/h5-6,11-12,24H,1-4,7-10H2
InChIKeySQCMEGWXYVEQGE-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.61
Rot. Bonds5

About [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol

[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol (PubChem CID 123721217) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol
PubChem CID123721217
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol
SMILESOCc1csc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)n1
InChIInChI=1S/C18H21N5O3S/c24-10-14-11-27-18(19-14)13-5-15-17(21-26-20-15)16(6-13)23-8-12(9-23)7-22-1-3-25-4-2-22/h5-6,11-12,24H,1-4,7-10H2
InChIKeySQCMEGWXYVEQGE-UHFFFAOYSA-N
XLogP1.61
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol (CID 123721217) is [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol is OCc1csc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)n1.
What is the InChIKey of [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol?
The InChIKey is SQCMEGWXYVEQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c24-10-14-11-27-18(19-14)13-5-15-17(21-26-20-15)16(6-13)23-8-12(9-23)7-22-1-3-25-4-2-22/h5-6,11-12,24H,1-4,7-10H2.
What are the key properties of [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol?
[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol has a molecular weight of 387.47 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 123721217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).