8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one

C24H27N5OS — CID 138696603

IUPAC8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(Cc4ccc5cnn(C)c5c4)CC3)nc12
InChIInChI=1S/C24H27N5OS/c1-16-4-3-5-20-23(16)26-22(27-24(20)30)15-31-19-8-10-29(11-9-19)14-17-6-7-18-13-25-28(2)21(18)12-17/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,26,27,30)
InChIKeyMNILSNAOUUWKTQ-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.02
Rot. Bonds5

About 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one

8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 138696603) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID138696603
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(Cc4ccc5cnn(C)c5c4)CC3)nc12
InChIInChI=1S/C24H27N5OS/c1-16-4-3-5-20-23(16)26-22(27-24(20)30)15-31-19-8-10-29(11-9-19)14-17-6-7-18-13-25-28(2)21(18)12-17/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,26,27,30)
InChIKeyMNILSNAOUUWKTQ-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

Analyze 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(4-Aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 53348180
3-[[2,6-Difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]quinazolin-4-one
CID 117680178
US10562891, Example 148
CID 154826831
2-amino-4-methyl-N-(1-methyl-1H-indazol-6-yl)benzamide
CID 71779119
5-fluoro-N-[(1-methylindazol-6-yl)methyl]-2-(4-methylpiperazin-1-yl)benzamide
CID 126803336
3-[[2,6-Difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]quinazolin-4-one
CID 117686088
3-[[2-Fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]quinazolin-4-one
CID 117686138
3-[[2-Fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]quinazolin-4-one
CID 117686140
2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
CID 134584840
6-(2-Methylindazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-7-one
CID 139551889
8-[4-(2,2-Difluoroethyl)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethylamino)-1,6-naphthyridin-7-one
CID 155674896
2-(6-fluoro-1,3-dimethylindazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-quinazolin-4-one
CID 156311354

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 138696603) is 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSC3CCN(Cc4ccc5cnn(C)c5c4)CC3)nc12.
What is the InChIKey of 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is MNILSNAOUUWKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-16-4-3-5-20-23(16)26-22(27-24(20)30)15-31-19-8-10-29(11-9-19)14-17-6-7-18-13-25-28(2)21(18)12-17/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,26,27,30).
What are the key properties of 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
8-methyl-2-[[1-[(1-methylindazol-6-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-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 138696603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).