methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate

C11H17N3O3S — CID 16883740

IUPACmethyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
SMILESCCCCNC(=O)Cc1csc(NC(=O)OC)n1
InChIInChI=1S/C11H17N3O3S/c1-3-4-5-12-9(15)6-8-7-18-10(13-8)14-11(16)17-2/h7H,3-6H2,1-2H3,(H,12,15)(H,13,14,16)
InChIKeyGGEGRYKGCRGUPR-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.78
Rot. Bonds6

About methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate

methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 16883740) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID16883740
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Namemethyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
SMILESCCCCNC(=O)Cc1csc(NC(=O)OC)n1
InChIInChI=1S/C11H17N3O3S/c1-3-4-5-12-9(15)6-8-7-18-10(13-8)14-11(16)17-2/h7H,3-6H2,1-2H3,(H,12,15)(H,13,14,16)
InChIKeyGGEGRYKGCRGUPR-UHFFFAOYSA-N
XLogP1.78
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate (CID 16883740) is methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate is CCCCNC(=O)Cc1csc(NC(=O)OC)n1.
What is the InChIKey of methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is GGEGRYKGCRGUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-4-5-12-9(15)6-8-7-18-10(13-8)14-11(16)17-2/h7H,3-6H2,1-2H3,(H,12,15)(H,13,14,16).
What are the key properties of methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate?
methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 271.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 16883740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).