N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide

C16H22N6OS — CID 59004582

IUPACN-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(NCCN=C(N)N)cc2)cs1
InChIInChI=1S/C16H22N6OS/c1-11(23)21-16-22-14(10-24-16)7-4-12-2-5-13(6-3-12)19-8-9-20-15(17)18/h2-3,5-6,10,19H,4,7-9H2,1H3,(H4,17,18,20)(H,21,22,23)
InChIKeyVTSCRFONVBXOSP-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.57
Rot. Bonds8

About N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 59004582) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID59004582
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC NameN-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(NCCN=C(N)N)cc2)cs1
InChIInChI=1S/C16H22N6OS/c1-11(23)21-16-22-14(10-24-16)7-4-12-2-5-13(6-3-12)19-8-9-20-15(17)18/h2-3,5-6,10,19H,4,7-9H2,1H3,(H4,17,18,20)(H,21,22,23)
InChIKeyVTSCRFONVBXOSP-UHFFFAOYSA-N
XLogP1.57
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[4-[2-[4-(2-hydrazinylideneethylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87797084
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173210099
N-[4-[2-[4-[2-(aminohydrazinylidene)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87985696
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
[[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid
CID 87597071
[[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87853692
N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 71525102
2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid
CID 87597745
2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(1H-imidazol-2-yl)acetamide
CID 59650859
O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide
CID 87596945

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide (CID 59004582) is N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CCc2ccc(NCCN=C(N)N)cc2)cs1.
What is the InChIKey of N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VTSCRFONVBXOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-11(23)21-16-22-14(10-24-16)7-4-12-2-5-13(6-3-12)19-8-9-20-15(17)18/h2-3,5-6,10,19H,4,7-9H2,1H3,(H4,17,18,20)(H,21,22,23).
What are the key properties of N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 59004582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).