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

C18H26N4O2S3 — CID 71469278

IUPAC5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCNC(=O)CS
InChIInChI=1S/C18H26N4O2S3/c1-12(2)10-13-15(22-18(27-13)17-21-8-9-26-17)16(24)20-7-5-3-4-6-19-14(23)11-25/h8-9,12,25H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyFHVPLEKISGDLTD-UHFFFAOYSA-N
MW426.63 g/mol
LogP3.41
Rot. Bonds11

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

5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71469278) has the molecular formula C18H26N4O2S3 and a molecular weight of 426.63 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71469278
Molecular FormulaC18H26N4O2S3
Molecular Weight426.63 g/mol
Exact Mass426.12
IUPAC Name5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCNC(=O)CS
InChIInChI=1S/C18H26N4O2S3/c1-12(2)10-13-15(22-18(27-13)17-21-8-9-26-17)16(24)20-7-5-3-4-6-19-14(23)11-25/h8-9,12,25H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyFHVPLEKISGDLTD-UHFFFAOYSA-N
XLogP3.41
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71469278) is 5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCNC(=O)CS.
What is the InChIKey of 5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is FHVPLEKISGDLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S3/c1-12(2)10-13-15(22-18(27-13)17-21-8-9-26-17)16(24)20-7-5-3-4-6-19-14(23)11-25/h8-9,12,25H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 426.63 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71469278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).