[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C26H30N2O2S — CID 3878115

IUPAC[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1cccc2oc(SCc3cccc(C(=O)N4CC5(C)CC4CC(C)(C)C5)c3)nc12
InChIInChI=1S/C26H30N2O2S/c1-17-7-5-10-21-22(17)27-24(30-21)31-14-18-8-6-9-19(11-18)23(29)28-16-26(4)13-20(28)12-25(2,3)15-26/h5-11,20H,12-16H2,1-4H3
InChIKeyKJFWAACQJQHTBO-UHFFFAOYSA-N
MW434.61 g/mol
LogP6.47
Rot. Bonds4

About [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 3878115) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID3878115
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1cccc2oc(SCc3cccc(C(=O)N4CC5(C)CC4CC(C)(C)C5)c3)nc12
InChIInChI=1S/C26H30N2O2S/c1-17-7-5-10-21-22(17)27-24(30-21)31-14-18-8-6-9-19(11-18)23(29)28-16-26(4)13-20(28)12-25(2,3)15-26/h5-11,20H,12-16H2,1-4H3
InChIKeyKJFWAACQJQHTBO-UHFFFAOYSA-N
XLogP6.47
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 3878115) is [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1cccc2oc(SCc3cccc(C(=O)N4CC5(C)CC4CC(C)(C)C5)c3)nc12.
What is the InChIKey of [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is KJFWAACQJQHTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-17-7-5-10-21-22(17)27-24(30-21)31-14-18-8-6-9-19(11-18)23(29)28-16-26(4)13-20(28)12-25(2,3)15-26/h5-11,20H,12-16H2,1-4H3.
What are the key properties of [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 434.61 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 3878115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).