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

C18H26N8OS — CID 111207694

IUPACN-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H26N8OS/c1-3-19-17(23-8-7-20-16(27)15-14(2)24-13-28-15)25-9-11-26(12-10-25)18-21-5-4-6-22-18/h4-6,13H,3,7-12H2,1-2H3,(H,19,23)(H,20,27)
InChIKeyMFCPFKYNLHETFO-UHFFFAOYSA-N
MW402.53 g/mol
LogP0.76
Rot. Bonds6

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

N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111207694) has the molecular formula C18H26N8OS and a molecular weight of 402.53 g/mol. Its IUPAC name is N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111207694
Molecular FormulaC18H26N8OS
Molecular Weight402.53 g/mol
Exact Mass402.20
IUPAC NameN-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H26N8OS/c1-3-19-17(23-8-7-20-16(27)15-14(2)24-13-28-15)25-9-11-26(12-10-25)18-21-5-4-6-22-18/h4-6,13H,3,7-12H2,1-2H3,(H,19,23)(H,20,27)
InChIKeyMFCPFKYNLHETFO-UHFFFAOYSA-N
XLogP0.76
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 50.76
H-Bond Donors ≤ 52
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-[[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-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111549734
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
N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111205545
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
N-ethyl-4-pyrimidin-2-yl-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206217
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111207694) is N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN/C(=N\CCNC(=O)c1scnc1C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MFCPFKYNLHETFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8OS/c1-3-19-17(23-8-7-20-16(27)15-14(2)24-13-28-15)25-9-11-26(12-10-25)18-21-5-4-6-22-18/h4-6,13H,3,7-12H2,1-2H3,(H,19,23)(H,20,27).
What are the key properties of N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 402.53 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111207694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).