4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C20H20N4O3S — CID 53134282

IUPAC4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2nsc(C(=O)NCc3ccccc3)c2N)c1
InChIInChI=1S/C20H20N4O3S/c1-27-15-9-5-8-14(10-15)12-22-19(25)17-16(21)18(28-24-17)20(26)23-11-13-6-3-2-4-7-13/h2-10H,11-12,21H2,1H3,(H,22,25)(H,23,26)
InChIKeyLOXZZNSGILNAIH-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.59
Rot. Bonds7

About 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 53134282) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID53134282
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2nsc(C(=O)NCc3ccccc3)c2N)c1
InChIInChI=1S/C20H20N4O3S/c1-27-15-9-5-8-14(10-15)12-22-19(25)17-16(21)18(28-24-17)20(26)23-11-13-6-3-2-4-7-13/h2-10H,11-12,21H2,1H3,(H,22,25)(H,23,26)
InChIKeyLOXZZNSGILNAIH-UHFFFAOYSA-N
XLogP2.59
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 46395404
4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 46395418
4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-(2-methylpropyl)-1,2-thiazole-3,5-dicarboxamide
CID 53134287
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 53331405
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3752101
3,5-diamino-N-[(3-methoxyphenyl)methyl]benzamide
CID 61102924
4-amino-2-(dimethylamino)-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 116670788
methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate
CID 50743406
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
4-amino-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81242597
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-dicarboxamide
CID 46395379

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 53134282) is 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is COc1cccc(CNC(=O)c2nsc(C(=O)NCc3ccccc3)c2N)c1.
What is the InChIKey of 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is LOXZZNSGILNAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-15-9-5-8-14(10-15)12-22-19(25)17-16(21)18(28-24-17)20(26)23-11-13-6-3-2-4-7-13/h2-10H,11-12,21H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 53134282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).