N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C14H22N8OS — CID 111705245

IUPACN-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\Cc1ncnn1C)NCCNC(=O)c1scnc1C
InChIInChI=1S/C14H22N8OS/c1-4-15-14(18-7-11-19-8-21-22(11)3)17-6-5-16-13(23)12-10(2)20-9-24-12/h8-9H,4-7H2,1-3H3,(H,16,23)(H2,15,17,18)
InChIKeyDQIXGUASSITKIV-UHFFFAOYSA-N
MW350.45 g/mol
LogP0.07
Rot. Bonds7

About N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111705245) has the molecular formula C14H22N8OS and a molecular weight of 350.45 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111705245
Molecular FormulaC14H22N8OS
Molecular Weight350.45 g/mol
Exact Mass350.16
IUPAC NameN-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\Cc1ncnn1C)NCCNC(=O)c1scnc1C
InChIInChI=1S/C14H22N8OS/c1-4-15-14(18-7-11-19-8-21-22(11)3)17-6-5-16-13(23)12-10(2)20-9-24-12/h8-9H,4-7H2,1-3H3,(H,16,23)(H2,15,17,18)
InChIKeyDQIXGUASSITKIV-UHFFFAOYSA-N
XLogP0.07
TPSA109.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111150535
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111150534
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111706157
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111707862
N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110938565
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111900466
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111198263
3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111706163
N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111648717
N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111715886
N-[2-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 109470380

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111705245) is N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN/C(=N\Cc1ncnn1C)NCCNC(=O)c1scnc1C.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DQIXGUASSITKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N8OS/c1-4-15-14(18-7-11-19-8-21-22(11)3)17-6-5-16-13(23)12-10(2)20-9-24-12/h8-9H,4-7H2,1-3H3,(H,16,23)(H2,15,17,18).
What are the key properties of N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 350.45 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111705245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).