N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

C16H20N6O4S — CID 19611078

IUPACN-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)NCCN=C(N)N)cs2)cc1OC
InChIInChI=1S/C16H20N6O4S/c1-25-11-4-3-9(7-12(11)26-2)13(23)22-16-21-10(8-27-16)14(24)19-5-6-20-15(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,19,24)(H4,17,18,20)(H,21,22,23)
InChIKeyTVYBPFZEICYOBY-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.42
Rot. Bonds8

About N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 19611078) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID19611078
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC NameN-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)NCCN=C(N)N)cs2)cc1OC
InChIInChI=1S/C16H20N6O4S/c1-25-11-4-3-9(7-12(11)26-2)13(23)22-16-21-10(8-27-16)14(24)19-5-6-20-15(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,19,24)(H4,17,18,20)(H,21,22,23)
InChIKeyTVYBPFZEICYOBY-UHFFFAOYSA-N
XLogP0.42
TPSA153.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611226
2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 19611220
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930
N-(2-aminoethyl)-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 149307839
N-(4-acetyl-1,3-thiazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 26469303
N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18567989
N-[2-(2-hydroxyethoxy)ethyl]-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555706
N-hexyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555627
3-methoxy-4-methyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17425685
2-[(3-chlorobenzoyl)amino]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46113565
3,4-dimethoxy-N-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18568006
2-[(4-methoxybenzoyl)amino]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 16916267

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide (CID 19611078) is N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc(C(=O)NCCN=C(N)N)cs2)cc1OC.
What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is TVYBPFZEICYOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-25-11-4-3-9(7-12(11)26-2)13(23)22-16-21-10(8-27-16)14(24)19-5-6-20-15(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,19,24)(H4,17,18,20)(H,21,22,23).
What are the key properties of N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 0.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 19611078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).