5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C16H22N4O2S3 — CID 71469276

IUPAC5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS
InChIInChI=1S/C16H22N4O2S3/c1-10(2)8-11-13(20-16(25-11)15-19-6-7-24-15)14(22)18-5-3-4-17-12(21)9-23/h6-7,10,23H,3-5,8-9H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyMVRMBYQFBFDOBQ-UHFFFAOYSA-N
MW398.58 g/mol
LogP2.63
Rot. Bonds9

About 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71469276) has the molecular formula C16H22N4O2S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71469276
Molecular FormulaC16H22N4O2S3
Molecular Weight398.58 g/mol
Exact Mass398.09
IUPAC Name5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS
InChIInChI=1S/C16H22N4O2S3/c1-10(2)8-11-13(20-16(25-11)15-19-6-7-24-15)14(22)18-5-3-4-17-12(21)9-23/h6-7,10,23H,3-5,8-9H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyMVRMBYQFBFDOBQ-UHFFFAOYSA-N
XLogP2.63
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-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

Bisthianostat
CID 71468161
5-ethyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71467960
N-[5-(hydroxyamino)-5-oxopentyl]-5-propan-2-yl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71467961
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71467962
5-butyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71467963
5-cyclohexyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468162
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-propan-2-ylcyclopropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468163
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 91938063
5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 126582839
5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 126582841
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide
CID 126582907
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(5,5,5-trifluoro-4-oxopentyl)-1,3-thiazole-4-carboxamide
CID 126582908

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71469276) is 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS.
What is the InChIKey of 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is MVRMBYQFBFDOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S3/c1-10(2)8-11-13(20-16(25-11)15-19-6-7-24-15)14(22)18-5-3-4-17-12(21)9-23/h6-7,10,23H,3-5,8-9H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71469276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).