N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C18H33N5O2S — CID 111715886

IUPACN-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCNC(=O)c1scnc1C
InChIInChI=1S/C18H33N5O2S/c1-5-18(6-2,8-11-24)12-22-17(19-7-3)21-10-9-20-16(25)15-14(4)23-13-26-15/h13,24H,5-12H2,1-4H3,(H,20,25)(H2,19,21,22)
InChIKeyDPQCXNDQSGIKMU-UHFFFAOYSA-N
MW383.56 g/mol
LogP1.93
Rot. Bonds11

About N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111715886) has the molecular formula C18H33N5O2S and a molecular weight of 383.56 g/mol. Its IUPAC name is N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111715886
Molecular FormulaC18H33N5O2S
Molecular Weight383.56 g/mol
Exact Mass383.24
IUPAC NameN-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCNC(=O)c1scnc1C
InChIInChI=1S/C18H33N5O2S/c1-5-18(6-2,8-11-24)12-22-17(19-7-3)21-10-9-20-16(25)15-14(4)23-13-26-15/h13,24H,5-12H2,1-4H3,(H,20,25)(H2,19,21,22)
InChIKeyDPQCXNDQSGIKMU-UHFFFAOYSA-N
XLogP1.93
TPSA98.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 51.93
H-Bond Donors ≤ 54
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-[(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-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111714512
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111672913
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-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 109470380
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111882722
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
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111198263
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111900466
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'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111021855

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111715886) is N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN/C(=N\CC(CC)(CC)CCO)NCCNC(=O)c1scnc1C.
What is the InChIKey of N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DPQCXNDQSGIKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2S/c1-5-18(6-2,8-11-24)12-22-17(19-7-3)21-10-9-20-16(25)15-14(4)23-13-26-15/h13,24H,5-12H2,1-4H3,(H,20,25)(H2,19,21,22).
What are the key properties of N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 383.56 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111715886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).