N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide

C21H23N5O2S — CID 10811489

IUPACN-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCOc3ccccc3)n2)c1
InChIInChI=1S/C21H23N5O2S/c1-15(27)24-13-16-6-5-7-17(12-16)19-14-29-21(25-19)26-20(22)23-10-11-28-18-8-3-2-4-9-18/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H3,22,23,25,26)
InChIKeyZFZWDSSPFYATLM-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.25
Rot. Bonds8

About N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide

N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (PubChem CID 10811489) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
PubChem CID10811489
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCOc3ccccc3)n2)c1
InChIInChI=1S/C21H23N5O2S/c1-15(27)24-13-16-6-5-7-17(12-16)19-14-29-21(25-19)26-20(22)23-10-11-28-18-8-3-2-4-9-18/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H3,22,23,25,26)
InChIKeyZFZWDSSPFYATLM-UHFFFAOYSA-N
XLogP3.25
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.25
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

1-[4-[3-(aminomethyl)phenyl]-1,3-thiazol-2-yl]-2-(2-methoxyethyl)guanidine
CID 19439669
N-[[6-[2-[[N'-(3-methoxypropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 67870196
N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide
CID 139700340
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-3-yl]methyl]acetamide
CID 139700349
N-[[6-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 18956283
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 108762419
N-[[5-[2-[[N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54534077
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-methylphenoxy)propanamide
CID 31893475
N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide
CID 155792373
N-[[5-[2-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 139700361
N-[[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 9343570
1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;hydrochloride
CID 87406316

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (CID 10811489) is N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCOc3ccccc3)n2)c1.
What is the InChIKey of N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is ZFZWDSSPFYATLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15(27)24-13-16-6-5-7-17(12-16)19-14-29-21(25-19)26-20(22)23-10-11-28-18-8-3-2-4-9-18/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H3,22,23,25,26).
What are the key properties of N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 409.52 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 10811489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).