7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane

C24H28N4O3S2 — CID 15321742

IUPAC7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
SMILESc1ccc2oc(N3CCSCCOCCSCCN(c4nc5ccccc5o4)CC3)nc2c1
InChIInChI=1S/C24H28N4O3S2/c1-3-7-21-19(5-1)25-23(30-21)27-9-10-28(24-26-20-6-2-4-8-22(20)31-24)12-16-33-18-14-29-13-17-32-15-11-27/h1-8H,9-18H2
InChIKeyXAIWYTRBDSYJHN-UHFFFAOYSA-N
MW484.65 g/mol
LogP4.78
Rot. Bonds2

About 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane

7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane (PubChem CID 15321742) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane.

Molecular Properties

Compound Name7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
PubChem CID15321742
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Name7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
SMILESc1ccc2oc(N3CCSCCOCCSCCN(c4nc5ccccc5o4)CC3)nc2c1
InChIInChI=1S/C24H28N4O3S2/c1-3-7-21-19(5-1)25-23(30-21)27-9-10-28(24-26-20-6-2-4-8-22(20)31-24)12-16-33-18-14-29-13-17-32-15-11-27/h1-8H,9-18H2
InChIKeyXAIWYTRBDSYJHN-UHFFFAOYSA-N
XLogP4.78
TPSA67.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole
CID 171328274
2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 91840493
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-1,3-benzoxazole
CID 154581141
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzoxazole
CID 51179578
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
2-morpholin-4-yl-1,3-benzoxazol-6-ol
CID 146454135

Frequently Asked Questions

What is the IUPAC name of 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane?
The IUPAC name of 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane (CID 15321742) is 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane.
What is the SMILES notation for 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane?
The canonical SMILES for 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane is c1ccc2oc(N3CCSCCOCCSCCN(c4nc5ccccc5o4)CC3)nc2c1.
What is the InChIKey of 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane?
The InChIKey is XAIWYTRBDSYJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-3-7-21-19(5-1)25-23(30-21)27-9-10-28(24-26-20-6-2-4-8-22(20)31-24)12-16-33-18-14-29-13-17-32-15-11-27/h1-8H,9-18H2.
What are the key properties of 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane?
7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane has a molecular weight of 484.65 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane is sourced from PubChem (CID 15321742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).