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

C20H23N5O2S2 — CID 10938903

IUPACN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
InChIInChI=1S/C20H23N5O2S2/c1-13(26)23-11-15-7-8-18(29-15)16-12-28-20(24-16)25-19(21)22-10-9-14-5-3-4-6-17(14)27-2/h3-8,12H,9-11H2,1-2H3,(H,23,26)(H3,21,22,24,25)
InChIKeySKODLMDJQYOMLU-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.49
Rot. Bonds8

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

N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide (PubChem CID 10938903) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
PubChem CID10938903
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC NameN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
InChIInChI=1S/C20H23N5O2S2/c1-13(26)23-11-15-7-8-18(29-15)16-12-28-20(24-16)25-19(21)22-10-9-14-5-3-4-6-17(14)27-2/h3-8,12H,9-11H2,1-2H3,(H,23,26)(H3,21,22,24,25)
InChIKeySKODLMDJQYOMLU-UHFFFAOYSA-N
XLogP3.49
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide (CID 10938903) is N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide is COc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1.
What is the InChIKey of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide?
The InChIKey is SKODLMDJQYOMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-13(26)23-11-15-7-8-18(29-15)16-12-28-20(24-16)25-19(21)22-10-9-14-5-3-4-6-17(14)27-2/h3-8,12H,9-11H2,1-2H3,(H,23,26)(H3,21,22,24,25).
What are the key properties of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide?
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide has a molecular weight of 429.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 10938903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).