3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide

C15H19N5O2S2 — CID 143197678

IUPAC3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide
SMILESCC(=O)Nc1nc(CCc2ccc(CCC(=O)N=C(N)N)s2)cs1
InChIInChI=1S/C15H19N5O2S2/c1-9(21)18-15-19-10(8-23-15)2-3-11-4-5-12(24-11)6-7-13(22)20-14(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,18,19,21)(H4,16,17,20,22)
InChIKeyGWANLPQRUBYZAK-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.68
Rot. Bonds7

About 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide

3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide (PubChem CID 143197678) has the molecular formula C15H19N5O2S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide.

Molecular Properties

Compound Name3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide
PubChem CID143197678
Molecular FormulaC15H19N5O2S2
Molecular Weight365.48 g/mol
Exact Mass365.10
IUPAC Name3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide
SMILESCC(=O)Nc1nc(CCc2ccc(CCC(=O)N=C(N)N)s2)cs1
InChIInChI=1S/C15H19N5O2S2/c1-9(21)18-15-19-10(8-23-15)2-3-11-4-5-12(24-11)6-7-13(22)20-14(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,18,19,21)(H4,16,17,20,22)
InChIKeyGWANLPQRUBYZAK-UHFFFAOYSA-N
XLogP1.68
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate
CID 86617829
2-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethyl carbamate
CID 87791564
N-[4-(2-thiophen-2-ylethyl)-1,3-thiazol-2-yl]acetamide
CID 154216694
N-[4-[2-[5-[(1,3-dioxoisoindol-2-yl)methyl]thiophen-2-yl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87743192
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59004582
N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 71525102
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173210099
N-[4-[2-[4-(2-hydrazinylideneethylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87797084
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide?
The IUPAC name of 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide (CID 143197678) is 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide.
What is the SMILES notation for 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide?
The canonical SMILES for 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide is CC(=O)Nc1nc(CCc2ccc(CCC(=O)N=C(N)N)s2)cs1.
What is the InChIKey of 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide?
The InChIKey is GWANLPQRUBYZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S2/c1-9(21)18-15-19-10(8-23-15)2-3-11-4-5-12(24-11)6-7-13(22)20-14(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,18,19,21)(H4,16,17,20,22).
What are the key properties of 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide?
3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide has a molecular weight of 365.48 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide is sourced from PubChem (CID 143197678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).