3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one

C21H27N7OS — CID 126897768

IUPAC3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one
SMILESCN(C)c1nc(CN2CCN(c3ccc4c(=O)n(CC5CC5)cnc4c3)CC2)ns1
InChIInChI=1S/C21H27N7OS/c1-25(2)21-23-19(24-30-21)13-26-7-9-27(10-8-26)16-5-6-17-18(11-16)22-14-28(20(17)29)12-15-3-4-15/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3
InChIKeyVDZOTVYQCHRYKQ-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.05
Rot. Bonds6

About 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one

3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 126897768) has the molecular formula C21H27N7OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one
PubChem CID126897768
Molecular FormulaC21H27N7OS
Molecular Weight425.56 g/mol
Exact Mass425.20
IUPAC Name3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one
SMILESCN(C)c1nc(CN2CCN(c3ccc4c(=O)n(CC5CC5)cnc4c3)CC2)ns1
InChIInChI=1S/C21H27N7OS/c1-25(2)21-23-19(24-30-21)13-26-7-9-27(10-8-26)16-5-6-17-18(11-16)22-14-28(20(17)29)12-15-3-4-15/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3
InChIKeyVDZOTVYQCHRYKQ-UHFFFAOYSA-N
XLogP2.05
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one with MolForge

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Related Compounds

7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897400
3-(cyclopropylmethyl)-7-[4-[(1-methyl-6-oxopyridazin-3-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126897780
3-(cyclopropylmethyl)-7-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126897793
3-(cyclopropylmethyl)-7-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126897803
3-(cyclopropylmethyl)-7-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126897751
3-(cyclopropylmethyl)-7-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126897750
6-(difluoromethyl)-3-[[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943983
3-(cyclopropylmethyl)-7-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126897874
7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one
CID 126897842
3-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 126895764
3-(cyclopropylmethyl)-7-[4-(2-hydroxycyclopentyl)piperazin-1-yl]quinazolin-4-one
CID 126897903
7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one
CID 126897722

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one (CID 126897768) is 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one is CN(C)c1nc(CN2CCN(c3ccc4c(=O)n(CC5CC5)cnc4c3)CC2)ns1.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one?
The InChIKey is VDZOTVYQCHRYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7OS/c1-25(2)21-23-19(24-30-21)13-26-7-9-27(10-8-26)16-5-6-17-18(11-16)22-14-28(20(17)29)12-15-3-4-15/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3.
What are the key properties of 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one?
3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 425.56 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126897768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).