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

C18H23N7OS — CID 57009000

IUPAC7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one
SMILESNc1ccc2c(c1)SN(CCCN1CCN(c3ncccn3)CC1)C(=O)N2
InChIInChI=1S/C18H23N7OS/c19-14-3-4-15-16(13-14)27-25(18(26)22-15)8-2-7-23-9-11-24(12-10-23)17-20-5-1-6-21-17/h1,3-6,13H,2,7-12,19H2,(H,22,26)
InChIKeyHMSMWQMZPPFPEE-UHFFFAOYSA-N
MW385.50 g/mol
LogP2.13
Rot. Bonds5

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

7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 57009000) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one
PubChem CID57009000
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one
SMILESNc1ccc2c(c1)SN(CCCN1CCN(c3ncccn3)CC1)C(=O)N2
InChIInChI=1S/C18H23N7OS/c19-14-3-4-15-16(13-14)27-25(18(26)22-15)8-2-7-23-9-11-24(12-10-23)17-20-5-1-6-21-17/h1,3-6,13H,2,7-12,19H2,(H,22,26)
InChIKeyHMSMWQMZPPFPEE-UHFFFAOYSA-N
XLogP2.13
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one
CID 57300670
6-chloro-7-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one
CID 57181654
6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
CID 19023409
5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one
CID 19023449
7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one
CID 19023460
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one
CID 57319061
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine;dihydrochloride
CID 46736988
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
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 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one (CID 57009000) is 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one is Nc1ccc2c(c1)SN(CCCN1CCN(c3ncccn3)CC1)C(=O)N2.
What is the InChIKey of 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is HMSMWQMZPPFPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS/c19-14-3-4-15-16(13-14)27-25(18(26)22-15)8-2-7-23-9-11-24(12-10-23)17-20-5-1-6-21-17/h1,3-6,13H,2,7-12,19H2,(H,22,26).
What are the key properties of 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one?
7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 385.50 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 57009000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).