N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C13H17N3O2S2 — CID 2935569

IUPACN-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)NC1=NCCS1
InChIInChI=1S/C13H17N3O2S2/c1-8(2)10(12(18)16-13-14-5-7-20-13)15-11(17)9-4-3-6-19-9/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,17)(H,14,16,18)
InChIKeyORKRLNXOKHXBOE-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.72
Rot. Bonds4

About N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 2935569) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID2935569
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)NC1=NCCS1
InChIInChI=1S/C13H17N3O2S2/c1-8(2)10(12(18)16-13-14-5-7-20-13)15-11(17)9-4-3-6-19-9/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,17)(H,14,16,18)
InChIKeyORKRLNXOKHXBOE-UHFFFAOYSA-N
XLogP1.72
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 2935569) is N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)C(NC(=O)c1cccs1)C(=O)NC1=NCCS1.
What is the InChIKey of N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is ORKRLNXOKHXBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-8(2)10(12(18)16-13-14-5-7-20-13)15-11(17)9-4-3-6-19-9/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,17)(H,14,16,18).
What are the key properties of N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2935569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).