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

C14H23N5O2S — CID 111549734

IUPACN-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N1CC[C@@H](O)C1
InChIInChI=1S/C14H23N5O2S/c1-3-15-14(19-7-4-11(20)8-19)17-6-5-16-13(21)12-10(2)18-9-22-12/h9,11,20H,3-8H2,1-2H3,(H,15,17)(H,16,21)/t11-/m1/s1
InChIKeyJXPJFRFWYBMOSS-LLVKDONJSA-N
MW325.44 g/mol
LogP0.21
Rot. Bonds5

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

N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111549734) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111549734
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC NameN-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N1CC[C@@H](O)C1
InChIInChI=1S/C14H23N5O2S/c1-3-15-14(19-7-4-11(20)8-19)17-6-5-16-13(21)12-10(2)18-9-22-12/h9,11,20H,3-8H2,1-2H3,(H,15,17)(H,16,21)/t11-/m1/s1
InChIKeyJXPJFRFWYBMOSS-LLVKDONJSA-N
XLogP0.21
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111153679
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-[2-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111218810
3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111551205
4-methyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111144318
(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
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
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550608
3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
CID 111550533

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111549734) is N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN/C(=N\CCNC(=O)c1scnc1C)N1CC[C@@H](O)C1.
What is the InChIKey of N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is JXPJFRFWYBMOSS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-3-15-14(19-7-4-11(20)8-19)17-6-5-16-13(21)12-10(2)18-9-22-12/h9,11,20H,3-8H2,1-2H3,(H,15,17)(H,16,21)/t11-/m1/s1.
What are the key properties of N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 325.44 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111549734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).