5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide

C10H14ClN3O2S — CID 19433814

IUPAC5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide
SMILESCCc1nsc(NC(=O)CCCCl)c1C(N)=O
InChIInChI=1S/C10H14ClN3O2S/c1-2-6-8(9(12)16)10(17-14-6)13-7(15)4-3-5-11/h2-5H2,1H3,(H2,12,16)(H,13,15)
InChIKeyCFVHJWQBHDFNOV-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.76
Rot. Bonds6

About 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide

5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide (PubChem CID 19433814) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide
PubChem CID19433814
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Name5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide
SMILESCCc1nsc(NC(=O)CCCCl)c1C(N)=O
InChIInChI=1S/C10H14ClN3O2S/c1-2-6-8(9(12)16)10(17-14-6)13-7(15)4-3-5-11/h2-5H2,1H3,(H2,12,16)(H,13,15)
InChIKeyCFVHJWQBHDFNOV-UHFFFAOYSA-N
XLogP1.76
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide (CID 19433814) is 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide is CCc1nsc(NC(=O)CCCCl)c1C(N)=O.
What is the InChIKey of 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide?
The InChIKey is CFVHJWQBHDFNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c1-2-6-8(9(12)16)10(17-14-6)13-7(15)4-3-5-11/h2-5H2,1H3,(H2,12,16)(H,13,15).
What are the key properties of 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide?
5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide has a molecular weight of 275.76 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutanoylamino)-3-ethyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 19433814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).