3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C21H19F3N4O5S — CID 146191813

IUPAC3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCOC1(c2cc(-c3nccs3)c3oc(N4CC5CC(C4)N5C(=O)O)nc3c2OC(F)(F)F)CC1
InChIInChI=1S/C21H19F3N4O5S/c1-31-20(2-3-20)13-7-12(17-25-4-5-34-17)15-14(16(13)33-21(22,23)24)26-18(32-15)27-8-10-6-11(9-27)28(10)19(29)30/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,29,30)
InChIKeyCWOSQSADYOQPHD-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.43
Rot. Bonds5

About 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146191813) has the molecular formula C21H19F3N4O5S and a molecular weight of 496.47 g/mol. Its IUPAC name is 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146191813
Molecular FormulaC21H19F3N4O5S
Molecular Weight496.47 g/mol
Exact Mass496.10
IUPAC Name3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCOC1(c2cc(-c3nccs3)c3oc(N4CC5CC(C4)N5C(=O)O)nc3c2OC(F)(F)F)CC1
InChIInChI=1S/C21H19F3N4O5S/c1-31-20(2-3-20)13-7-12(17-25-4-5-34-17)15-14(16(13)33-21(22,23)24)26-18(32-15)27-8-10-6-11(9-27)28(10)19(29)30/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,29,30)
InChIKeyCWOSQSADYOQPHD-UHFFFAOYSA-N
XLogP4.43
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146191813) is 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is COC1(c2cc(-c3nccs3)c3oc(N4CC5CC(C4)N5C(=O)O)nc3c2OC(F)(F)F)CC1.
What is the InChIKey of 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is CWOSQSADYOQPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5S/c1-31-20(2-3-20)13-7-12(17-25-4-5-34-17)15-14(16(13)33-21(22,23)24)26-18(32-15)27-8-10-6-11(9-27)28(10)19(29)30/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,29,30).
What are the key properties of 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 496.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146191813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).