N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide

C21H23N5O3S — CID 87380596

IUPACN-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(C(=O)NCc2ccccc2)cs1
InChIInChI=1S/C21H23N5O3S/c1-28-17-9-6-10-18(29-2)15(17)12-24-20(22)26-21-25-16(13-30-21)19(27)23-11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,23,27)(H3,22,24,25,26)
InChIKeyDGSISRPKCNHZGS-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.02
Rot. Bonds8

About N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide

N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 87380596) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID87380596
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(C(=O)NCc2ccccc2)cs1
InChIInChI=1S/C21H23N5O3S/c1-28-17-9-6-10-18(29-2)15(17)12-24-20(22)26-21-25-16(13-30-21)19(27)23-11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,23,27)(H3,22,24,25,26)
InChIKeyDGSISRPKCNHZGS-UHFFFAOYSA-N
XLogP3.02
TPSA110.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.02
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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Related Compounds

acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
CID 87380709
N-benzyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555626
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-propan-2-yl-1,3-thiazol-2-yl)guanidine
CID 67387075
2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 11173441
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826
1-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380484
2-anilino-N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 50830665
1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87381012
1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380543
N-[(4-fluorophenyl)methyl]-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555777
1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380445

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide (CID 87380596) is N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide is COc1cccc(OC)c1C/N=C(\N)Nc1nc(C(=O)NCc2ccccc2)cs1.
What is the InChIKey of N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is DGSISRPKCNHZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-28-17-9-6-10-18(29-2)15(17)12-24-20(22)26-21-25-16(13-30-21)19(27)23-11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,23,27)(H3,22,24,25,26).
What are the key properties of N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide?
N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87380596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).