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

C17H22N4O2S3 — CID 71467490

IUPAC5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS
InChIInChI=1S/C17H22N4O2S3/c1-11(2)4-5-12-14(21-17(26-12)16-20-8-9-25-16)15(23)19-7-3-6-18-13(22)10-24/h4-5,8-9,11,24H,3,6-7,10H2,1-2H3,(H,18,22)(H,19,23)/b5-4+
InChIKeyRUNFGMCXPYLNEE-SNAWJCMRSA-N
MW410.59 g/mol
LogP3.10
Rot. Bonds9

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

5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71467490) has the molecular formula C17H22N4O2S3 and a molecular weight of 410.59 g/mol. Its IUPAC name is 5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71467490
Molecular FormulaC17H22N4O2S3
Molecular Weight410.59 g/mol
Exact Mass410.09
IUPAC Name5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS
InChIInChI=1S/C17H22N4O2S3/c1-11(2)4-5-12-14(21-17(26-12)16-20-8-9-25-16)15(23)19-7-3-6-18-13(22)10-24/h4-5,8-9,11,24H,3,6-7,10H2,1-2H3,(H,18,22)(H,19,23)/b5-4+
InChIKeyRUNFGMCXPYLNEE-SNAWJCMRSA-N
XLogP3.10
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.10
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-[(E)-3-methylbut-1-enyl]-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

5-ethenyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468055
N-[5-(hydroxyamino)-5-oxopentyl]-5-[(E)-3-methylbut-1-enyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468158
N-[5-(hydroxyamino)-5-oxopentyl]-5-[(E)-prop-1-enyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468159
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylprop-1-enyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 90644927
US9216962, Cfh383-S
CID 71467627
US9216962, Cfh398-S
CID 71469276
US9216962, Cfh412
CID 71469277
US9216962, Cfh426
CID 71469278
US9216962, Cfh440
CID 71469279
US9216962, Cfh367-S
CID 71469280
US9216962, Cfh397-S
CID 71469281
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-[(E)-3-fluoro-2-methylprop-1-enyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 68240402

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71467490) is 5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CC(C)/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS.
What is the InChIKey of 5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is RUNFGMCXPYLNEE-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H22N4O2S3/c1-11(2)4-5-12-14(21-17(26-12)16-20-8-9-25-16)15(23)19-7-3-6-18-13(22)10-24/h4-5,8-9,11,24H,3,6-7,10H2,1-2H3,(H,18,22)(H,19,23)/b5-4+.
What are the key properties of 5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 410.59 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-methylbut-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71467490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).