N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C17H27N7OS — CID 111083681

IUPACN'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOCCn1nc(C)c(C/N=C(\N)N2CCN(c3nccs3)CC2)c1C
InChIInChI=1S/C17H27N7OS/c1-13-15(14(2)24(21-13)9-10-25-3)12-20-16(18)22-5-7-23(8-6-22)17-19-4-11-26-17/h4,11H,5-10,12H2,1-3H3,(H2,18,20)
InChIKeyYTXCSBWQAKDEEI-UHFFFAOYSA-N
MW377.52 g/mol
LogP1.24
Rot. Bonds6

About N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111083681) has the molecular formula C17H27N7OS and a molecular weight of 377.52 g/mol. Its IUPAC name is N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111083681
Molecular FormulaC17H27N7OS
Molecular Weight377.52 g/mol
Exact Mass377.20
IUPAC NameN'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOCCn1nc(C)c(C/N=C(\N)N2CCN(c3nccs3)CC2)c1C
InChIInChI=1S/C17H27N7OS/c1-13-15(14(2)24(21-13)9-10-25-3)12-20-16(18)22-5-7-23(8-6-22)17-19-4-11-26-17/h4,11H,5-10,12H2,1-3H3,(H2,18,20)
InChIKeyYTXCSBWQAKDEEI-UHFFFAOYSA-N
XLogP1.24
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111083681) is N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is COCCn1nc(C)c(C/N=C(\N)N2CCN(c3nccs3)CC2)c1C.
What is the InChIKey of N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is YTXCSBWQAKDEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7OS/c1-13-15(14(2)24(21-13)9-10-25-3)12-20-16(18)22-5-7-23(8-6-22)17-19-4-11-26-17/h4,11H,5-10,12H2,1-3H3,(H2,18,20).
What are the key properties of N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 377.52 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111083681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).