6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one

C19H23ClN6OS — CID 57181654

IUPAC6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one
SMILESCc1cc2c(cc1Cl)NC(=O)N(CCCN1CCN(c3ncccn3)CC1)S2
InChIInChI=1S/C19H23ClN6OS/c1-14-12-17-16(13-15(14)20)23-19(27)26(28-17)7-3-6-24-8-10-25(11-9-24)18-21-4-2-5-22-18/h2,4-5,12-13H,3,6-11H2,1H3,(H,23,27)
InChIKeyDLYMUSQLKIFUJL-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.51
Rot. Bonds5

About 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one

6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 57181654) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one
PubChem CID57181654
Molecular FormulaC19H23ClN6OS
Molecular Weight418.95 g/mol
Exact Mass418.13
IUPAC Name6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one
SMILESCc1cc2c(cc1Cl)NC(=O)N(CCCN1CCN(c3ncccn3)CC1)S2
InChIInChI=1S/C19H23ClN6OS/c1-14-12-17-16(13-15(14)20)23-19(27)26(28-17)7-3-6-24-8-10-25(11-9-24)18-21-4-2-5-22-18/h2,4-5,12-13H,3,6-11H2,1H3,(H,23,27)
InChIKeyDLYMUSQLKIFUJL-UHFFFAOYSA-N
XLogP3.51
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one
CID 57009000
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one
CID 57300670
7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one
CID 19023460
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one
CID 57319061
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
CID 60853273
2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54387885
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one
CID 14856172
1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione
CID 2755061
3-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127975

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one (CID 57181654) is 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one is Cc1cc2c(cc1Cl)NC(=O)N(CCCN1CCN(c3ncccn3)CC1)S2.
What is the InChIKey of 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is DLYMUSQLKIFUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6OS/c1-14-12-17-16(13-15(14)20)23-19(27)26(28-17)7-3-6-24-8-10-25(11-9-24)18-21-4-2-5-22-18/h2,4-5,12-13H,3,6-11H2,1H3,(H,23,27).
What are the key properties of 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one?
6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 418.95 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 57181654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).