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

C21H29N5OS — CID 111855252

IUPACN-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCNC(=O)c1scnc1C
InChIInChI=1S/C21H29N5OS/c1-3-22-20(24-13-12-23-19(27)18-16(2)26-15-28-18)25-14-21(10-7-11-21)17-8-5-4-6-9-17/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyLZYKGPNYJCFYPF-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.86
Rot. Bonds8

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

N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111855252) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111855252
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC NameN-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCNC(=O)c1scnc1C
InChIInChI=1S/C21H29N5OS/c1-3-22-20(24-13-12-23-19(27)18-16(2)26-15-28-18)25-14-21(10-7-11-21)17-8-5-4-6-9-17/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyLZYKGPNYJCFYPF-UHFFFAOYSA-N
XLogP2.86
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.86
H-Bond Donors ≤ 53
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-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 109470380
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111150535
N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111011162
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111150534
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111882722
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237
N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111583011
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111855252) is N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN/C(=N\CC1(c2ccccc2)CCC1)NCCNC(=O)c1scnc1C.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is LZYKGPNYJCFYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-3-22-20(24-13-12-23-19(27)18-16(2)26-15-28-18)25-14-21(10-7-11-21)17-8-5-4-6-9-17/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111855252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).