N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide

C17H23N5O2S — CID 111524590

IUPACN-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCNC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H23N5O2S/c1-3-18-17(22-11-15-21-10-12(2)25-15)20-9-8-19-16(24)13-4-6-14(23)7-5-13/h4-7,10,23H,3,8-9,11H2,1-2H3,(H,19,24)(H2,18,20,22)
InChIKeyFRSBLDHCTDFMSA-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.64
Rot. Bonds7

About N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide

N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide (PubChem CID 111524590) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
PubChem CID111524590
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCNC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H23N5O2S/c1-3-18-17(22-11-15-21-10-12(2)25-15)20-9-8-19-16(24)13-4-6-14(23)7-5-13/h4-7,10,23H,3,8-9,11H2,1-2H3,(H,19,24)(H2,18,20,22)
InChIKeyFRSBLDHCTDFMSA-UHFFFAOYSA-N
XLogP1.64
TPSA98.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.64
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-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111524555
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111524287
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111524300
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523374
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524178
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111522149
2-[4-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111522224
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517847
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525314

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide (CID 111524590) is N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide is CCN/C(=N\Cc1ncc(C)s1)NCCNC(=O)c1ccc(O)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide?
The InChIKey is FRSBLDHCTDFMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-3-18-17(22-11-15-21-10-12(2)25-15)20-9-8-19-16(24)13-4-6-14(23)7-5-13/h4-7,10,23H,3,8-9,11H2,1-2H3,(H,19,24)(H2,18,20,22).
What are the key properties of N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide?
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide has a molecular weight of 361.47 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide is sourced from PubChem (CID 111524590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).