ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate

C14H21N3O3S — CID 79382005

IUPACethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCCCC(=O)NC1CC1
InChIInChI=1S/C14H21N3O3S/c1-3-20-14(19)12-9(2)17-21-13(12)15-8-4-5-11(18)16-10-6-7-10/h10,15H,3-8H2,1-2H3,(H,16,18)
InChIKeyNUDOJMWSBJBYOQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.10
Rot. Bonds8

About ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate

ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 79382005) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID79382005
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCCCC(=O)NC1CC1
InChIInChI=1S/C14H21N3O3S/c1-3-20-14(19)12-9(2)17-21-13(12)15-8-4-5-11(18)16-10-6-7-10/h10,15H,3-8H2,1-2H3,(H,16,18)
InChIKeyNUDOJMWSBJBYOQ-UHFFFAOYSA-N
XLogP2.10
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate (CID 79382005) is ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1NCCCC(=O)NC1CC1.
What is the InChIKey of ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is NUDOJMWSBJBYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-20-14(19)12-9(2)17-21-13(12)15-8-4-5-11(18)16-10-6-7-10/h10,15H,3-8H2,1-2H3,(H,16,18).
What are the key properties of ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate?
ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(cyclopropylamino)-4-oxobutyl]amino]-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79382005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).