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

C17H24N4O2S3 — CID 71469277

IUPAC5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCNC(=O)CS
InChIInChI=1S/C17H24N4O2S3/c1-11(2)9-12-14(21-17(26-12)16-20-7-8-25-16)15(23)19-6-4-3-5-18-13(22)10-24/h7-8,11,24H,3-6,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyIZFUSPNPOIRUBI-UHFFFAOYSA-N
MW412.61 g/mol
LogP3.02
Rot. Bonds10

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

5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71469277) has the molecular formula C17H24N4O2S3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71469277
Molecular FormulaC17H24N4O2S3
Molecular Weight412.61 g/mol
Exact Mass412.11
IUPAC Name5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCNC(=O)CS
InChIInChI=1S/C17H24N4O2S3/c1-11(2)9-12-14(21-17(26-12)16-20-7-8-25-16)15(23)19-6-4-3-5-18-13(22)10-24/h7-8,11,24H,3-6,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyIZFUSPNPOIRUBI-UHFFFAOYSA-N
XLogP3.02
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 53.02
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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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
N-[5-(hydroxyamino)-5-oxopentyl]-5-[(E)-3-methylbut-1-enyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468158
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71469277) is 5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCNC(=O)CS.
What is the InChIKey of 5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is IZFUSPNPOIRUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S3/c1-11(2)9-12-14(21-17(26-12)16-20-7-8-25-16)15(23)19-6-4-3-5-18-13(22)10-24/h7-8,11,24H,3-6,9-10H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 412.61 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[4-[(2-sulfanylacetyl)amino]butyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71469277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).