N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide

C18H27N7OS — CID 109434443

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCCCCc1nc(C)cs1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H27N7OS/c1-14-13-27-16(22-14)6-4-5-7-20-18(19-2)24-8-9-25(17(26)12-24)15-10-21-23(3)11-15/h10-11,13H,4-9,12H2,1-3H3,(H,19,20)
InChIKeyZOZDHBISOPBBED-UHFFFAOYSA-N
MW389.53 g/mol
LogP1.43
Rot. Bonds6

About N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide (PubChem CID 109434443) has the molecular formula C18H27N7OS and a molecular weight of 389.53 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide
PubChem CID109434443
Molecular FormulaC18H27N7OS
Molecular Weight389.53 g/mol
Exact Mass389.20
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCCCCc1nc(C)cs1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H27N7OS/c1-14-13-27-16(22-14)6-4-5-7-20-18(19-2)24-8-9-25(17(26)12-24)15-10-21-23(3)11-15/h10-11,13H,4-9,12H2,1-3H3,(H,19,20)
InChIKeyZOZDHBISOPBBED-UHFFFAOYSA-N
XLogP1.43
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433322
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 109435905
N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436461
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109435944
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433329
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436326
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433328
N-[3-(dipropylamino)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433229

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide (CID 109434443) is N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide is C/N=C(\NCCCCc1nc(C)cs1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide?
The InChIKey is ZOZDHBISOPBBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7OS/c1-14-13-27-16(22-14)6-4-5-7-20-18(19-2)24-8-9-25(17(26)12-24)15-10-21-23(3)11-15/h10-11,13H,4-9,12H2,1-3H3,(H,19,20).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide has a molecular weight of 389.53 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).