2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide

C19H23N7O3S — CID 143109778

IUPAC2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)/N=C/C(=O)N(C)C)s1
InChIInChI=1S/C19H23N7O3S/c1-11(27)23-19-25-14(16(30-19)17(29)22-10-15(28)26(2)3)9-6-12-4-7-13(8-5-12)24-18(20)21/h4-5,7-8,10H,6,9H2,1-3H3,(H4,20,21,24)(H,23,25,27)/b22-10+
InChIKeyHMNQYXBOUSODKM-LSHDLFTRSA-N
MW429.51 g/mol
LogP1.09
Rot. Bonds7

About 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide

2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide (PubChem CID 143109778) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
PubChem CID143109778
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC Name2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)/N=C/C(=O)N(C)C)s1
InChIInChI=1S/C19H23N7O3S/c1-11(27)23-19-25-14(16(30-19)17(29)22-10-15(28)26(2)3)9-6-12-4-7-13(8-5-12)24-18(20)21/h4-5,7-8,10H,6,9H2,1-3H3,(H4,20,21,24)(H,23,25,27)/b22-10+
InChIKeyHMNQYXBOUSODKM-LSHDLFTRSA-N
XLogP1.09
TPSA156.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.09
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

2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide
CID 142927520
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 89231747
(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 58720277
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 89231767
N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
CID 11706391
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 87985555
N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 71525102
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid
CID 173149597
[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86616189
N-[5-[(dimethylamino)methyl]-4-[2-[4-(methylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;methanimidamide
CID 142927507

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide (CID 143109778) is 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)/N=C/C(=O)N(C)C)s1.
What is the InChIKey of 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide?
The InChIKey is HMNQYXBOUSODKM-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-11(27)23-19-25-14(16(30-19)17(29)22-10-15(28)26(2)3)9-6-12-4-7-13(8-5-12)24-18(20)21/h4-5,7-8,10H,6,9H2,1-3H3,(H4,20,21,24)(H,23,25,27)/b22-10+.
What are the key properties of 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide?
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide has a molecular weight of 429.51 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 143109778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).