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

C19H23N7O2S — CID 11004203

IUPACN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2cnc(CNC(C)=O)[nH]2)cs1
InChIInChI=1S/C19H23N7O2S/c1-12(27)22-10-17-23-9-14(24-17)15-11-29-19(25-15)26-18(20)21-8-7-13-5-3-4-6-16(13)28-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,22,27)(H,23,24)(H3,20,21,25,26)
InChIKeyXXVARASWXWZLRY-UHFFFAOYSA-N
MW413.51 g/mol
LogP2.15
Rot. Bonds8

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

N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide (PubChem CID 11004203) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide
PubChem CID11004203
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC NameN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2cnc(CNC(C)=O)[nH]2)cs1
InChIInChI=1S/C19H23N7O2S/c1-12(27)22-10-17-23-9-14(24-17)15-11-29-19(25-15)26-18(20)21-8-7-13-5-3-4-6-16(13)28-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,22,27)(H,23,24)(H3,20,21,25,26)
InChIKeyXXVARASWXWZLRY-UHFFFAOYSA-N
XLogP2.15
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.15
H-Bond Donors ≤ 54
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]-1H-imidazol-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide (CID 11004203) is N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-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]-1H-imidazol-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide is COc1ccccc1CC/N=C(\N)Nc1nc(-c2cnc(CNC(C)=O)[nH]2)cs1.
What is the InChIKey of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide?
The InChIKey is XXVARASWXWZLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-12(27)22-10-17-23-9-14(24-17)15-11-29-19(25-15)26-18(20)21-8-7-13-5-3-4-6-16(13)28-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,22,27)(H,23,24)(H3,20,21,25,26).
What are the key properties of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide?
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]-1H-imidazol-2-yl]methyl]acetamide has a molecular weight of 413.51 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 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]-1H-imidazol-2-yl]methyl]acetamide is sourced from PubChem (CID 11004203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).