8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one

C24H27N5OS — CID 138696653

IUPAC8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(Cc4nn(C)c5ccccc45)CC3)nc12
InChIInChI=1S/C24H27N5OS/c1-16-6-5-8-19-23(16)25-22(26-24(19)30)15-31-17-10-12-29(13-11-17)14-20-18-7-3-4-9-21(18)28(2)27-20/h3-9,17H,10-15H2,1-2H3,(H,25,26,30)
InChIKeyJJZNWKUTNKPVND-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.02
Rot. Bonds5

About 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one

8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 138696653) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID138696653
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(Cc4nn(C)c5ccccc45)CC3)nc12
InChIInChI=1S/C24H27N5OS/c1-16-6-5-8-19-23(16)25-22(26-24(19)30)15-31-17-10-12-29(13-11-17)14-20-18-7-3-4-9-21(18)28(2)27-20/h3-9,17H,10-15H2,1-2H3,(H,25,26,30)
InChIKeyJJZNWKUTNKPVND-UHFFFAOYSA-N
XLogP4.02
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 138696653) is 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSC3CCN(Cc4nn(C)c5ccccc45)CC3)nc12.
What is the InChIKey of 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is JJZNWKUTNKPVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-16-6-5-8-19-23(16)25-22(26-24(19)30)15-31-17-10-12-29(13-11-17)14-20-18-7-3-4-9-21(18)28(2)27-20/h3-9,17H,10-15H2,1-2H3,(H,25,26,30).
What are the key properties of 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 433.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 138696653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).