2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole

C18H18ClN3OS — CID 167085406

IUPAC2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole
SMILESCc1cnc(-c2ccc3c(CC4CCOCC4)nnc(Cl)c3c2)s1
InChIInChI=1S/C18H18ClN3OS/c1-11-10-20-18(24-11)13-2-3-14-15(9-13)17(19)22-21-16(14)8-12-4-6-23-7-5-12/h2-3,9-10,12H,4-8H2,1H3
InChIKeyPCVSNMGECCEKPJ-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.68
Rot. Bonds3

About 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole

2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole (PubChem CID 167085406) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole
PubChem CID167085406
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole
SMILESCc1cnc(-c2ccc3c(CC4CCOCC4)nnc(Cl)c3c2)s1
InChIInChI=1S/C18H18ClN3OS/c1-11-10-20-18(24-11)13-2-3-14-15(9-13)17(19)22-21-16(14)8-12-4-6-23-7-5-12/h2-3,9-10,12H,4-8H2,1H3
InChIKeyPCVSNMGECCEKPJ-UHFFFAOYSA-N
XLogP4.68
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole (CID 167085406) is 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole is Cc1cnc(-c2ccc3c(CC4CCOCC4)nnc(Cl)c3c2)s1.
What is the InChIKey of 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole?
The InChIKey is PCVSNMGECCEKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-11-10-20-18(24-11)13-2-3-14-15(9-13)17(19)22-21-16(14)8-12-4-6-23-7-5-12/h2-3,9-10,12H,4-8H2,1H3.
What are the key properties of 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole?
2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole has a molecular weight of 359.88 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(oxan-4-ylmethyl)phthalazin-6-yl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 167085406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).