5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

C23H27N5O2S — CID 167368806

IUPAC5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5C6C(C)C6(C)C(C4)N5C)s3)c(O)c2)n1
InChIInChI=1S/C23H27N5O2S/c1-12-7-8-28(26-12)14-5-6-16(18(29)9-14)21-24-25-22(31-21)30-15-10-17-20-13(2)23(20,3)19(11-15)27(17)4/h5-9,13,15,17,19-20,29H,10-11H2,1-4H3
InChIKeyODKYXNVWLKMQKG-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.90
Rot. Bonds4

About 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 167368806) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

Compound Name5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
PubChem CID167368806
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5C6C(C)C6(C)C(C4)N5C)s3)c(O)c2)n1
InChIInChI=1S/C23H27N5O2S/c1-12-7-8-28(26-12)14-5-6-16(18(29)9-14)21-24-25-22(31-21)30-15-10-17-20-13(2)23(20,3)19(11-15)27(17)4/h5-9,13,15,17,19-20,29H,10-11H2,1-4H3
InChIKeyODKYXNVWLKMQKG-UHFFFAOYSA-N
XLogP3.90
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?
The IUPAC name of 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (CID 167368806) is 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.
What is the SMILES notation for 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?
The canonical SMILES for 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5C6C(C)C6(C)C(C4)N5C)s3)c(O)c2)n1.
What is the InChIKey of 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?
The InChIKey is ODKYXNVWLKMQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-12-7-8-28(26-12)14-5-6-16(18(29)9-14)21-24-25-22(31-21)30-15-10-17-20-13(2)23(20,3)19(11-15)27(17)4/h5-9,13,15,17,19-20,29H,10-11H2,1-4H3.
What are the key properties of 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?
5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 437.57 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 167368806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).