N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

C19H31N7S — CID 111327094

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCc2cccs2)N2CCN(CC(C)C)CC2)n1C
InChIInChI=1S/C19H31N7S/c1-15(2)14-25-7-9-26(10-8-25)19(20-12-17-6-5-11-27-17)21-13-18-23-22-16(3)24(18)4/h5-6,11,15H,7-10,12-14H2,1-4H3,(H,20,21)
InChIKeyHPBDHGXPRAKSSF-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.10
Rot. Bonds6

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111327094) has the molecular formula C19H31N7S and a molecular weight of 389.57 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
PubChem CID111327094
Molecular FormulaC19H31N7S
Molecular Weight389.57 g/mol
Exact Mass389.24
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCc2cccs2)N2CCN(CC(C)C)CC2)n1C
InChIInChI=1S/C19H31N7S/c1-15(2)14-25-7-9-26(10-8-25)19(20-12-17-6-5-11-27-17)21-13-18-23-22-16(3)24(18)4/h5-6,11,15H,7-10,12-14H2,1-4H3,(H,20,21)
InChIKeyHPBDHGXPRAKSSF-UHFFFAOYSA-N
XLogP2.10
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367048
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111153871
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111167588
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946868
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111327089
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156400
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111346372
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutan-2-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111001401
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493376
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993827
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (CID 111327094) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is Cc1nnc(C/N=C(\NCc2cccs2)N2CCN(CC(C)C)CC2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is HPBDHGXPRAKSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7S/c1-15(2)14-25-7-9-26(10-8-25)19(20-12-17-6-5-11-27-17)21-13-18-23-22-16(3)24(18)4/h5-6,11,15H,7-10,12-14H2,1-4H3,(H,20,21).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 389.57 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111327094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).