N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C17H29N5OS — CID 111153679

IUPACN-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N1CC(C)CC(C)C1
InChIInChI=1S/C17H29N5OS/c1-5-18-17(22-9-12(2)8-13(3)10-22)20-7-6-19-16(23)15-14(4)21-11-24-15/h11-13H,5-10H2,1-4H3,(H,18,20)(H,19,23)
InChIKeyIIMQQCSSCRYHNM-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.12
Rot. Bonds5

About N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111153679) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111153679
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC NameN-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N1CC(C)CC(C)C1
InChIInChI=1S/C17H29N5OS/c1-5-18-17(22-9-12(2)8-13(3)10-22)20-7-6-19-16(23)15-14(4)21-11-24-15/h11-13H,5-10H2,1-4H3,(H,18,20)(H,19,23)
InChIKeyIIMQQCSSCRYHNM-UHFFFAOYSA-N
XLogP2.12
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111211889
N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111549734
N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111207694
N-[2-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 109414366
N-ethyl-3,5-dimethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-1-carboximidamide
CID 111154543
N-[2-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111218810
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110992084
4-methyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111144318
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 109443572
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-ethyl-3,5-dimethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111153921

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111153679) is N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN/C(=N\CCNC(=O)c1scnc1C)N1CC(C)CC(C)C1.
What is the InChIKey of N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IIMQQCSSCRYHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-5-18-17(22-9-12(2)8-13(3)10-22)20-7-6-19-16(23)15-14(4)21-11-24-15/h11-13H,5-10H2,1-4H3,(H,18,20)(H,19,23).
What are the key properties of N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 351.52 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111153679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).