N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide

C26H28N6O3S — CID 50803640

IUPACN-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide
SMILESCOc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cc(C)ccc5C)CC4)nc3s2)c1
InChIInChI=1S/C26H28N6O3S/c1-17-7-8-18(2)22(13-17)28-25(34)31-11-9-30(10-12-31)16-20-15-23(33)32-26(27-20)36-24(29-32)19-5-4-6-21(14-19)35-3/h4-8,13-15H,9-12,16H2,1-3H3,(H,28,34)
InChIKeyDBQHBMIFSIJFSC-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.79
Rot. Bonds5

About N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide

N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide (PubChem CID 50803640) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide
PubChem CID50803640
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC NameN-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide
SMILESCOc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cc(C)ccc5C)CC4)nc3s2)c1
InChIInChI=1S/C26H28N6O3S/c1-17-7-8-18(2)22(13-17)28-25(34)31-11-9-30(10-12-31)16-20-15-23(33)32-26(27-20)36-24(29-32)19-5-4-6-21(14-19)35-3/h4-8,13-15H,9-12,16H2,1-3H3,(H,28,34)
InChIKeyDBQHBMIFSIJFSC-UHFFFAOYSA-N
XLogP3.79
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
CID 50803181
2-(3-methoxyphenyl)-7-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802830
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
7-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803190
2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51695359
N-(5-methoxy-2-methylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 75523527
2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803061
N-(2,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6466682
7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803229
4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 38132380
2-(4-fluorophenyl)-7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803058
4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide
CID 50803415

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide (CID 50803640) is N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide is COc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cc(C)ccc5C)CC4)nc3s2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide?
The InChIKey is DBQHBMIFSIJFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-17-7-8-18(2)22(13-17)28-25(34)31-11-9-30(10-12-31)16-20-15-23(33)32-26(27-20)36-24(29-32)19-5-4-6-21(14-19)35-3/h4-8,13-15H,9-12,16H2,1-3H3,(H,28,34).
What are the key properties of N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide?
N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 50803640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).