[4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

C16H23N3O3S — CID 75268944

IUPAC[4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCCNC(=O)NC1CCC(OC(=O)C=Cc2csc(C)n2)CC1
InChIInChI=1S/C16H23N3O3S/c1-3-17-16(21)19-12-4-7-14(8-5-12)22-15(20)9-6-13-10-23-11(2)18-13/h6,9-10,12,14H,3-5,7-8H2,1-2H3,(H2,17,19,21)
InChIKeySCMBJVZLAZJAOR-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.64
Rot. Bonds5

About [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

[4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 75268944) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID75268944
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name[4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCCNC(=O)NC1CCC(OC(=O)C=Cc2csc(C)n2)CC1
InChIInChI=1S/C16H23N3O3S/c1-3-17-16(21)19-12-4-7-14(8-5-12)22-15(20)9-6-13-10-23-11(2)18-13/h6,9-10,12,14H,3-5,7-8H2,1-2H3,(H2,17,19,21)
InChIKeySCMBJVZLAZJAOR-UHFFFAOYSA-N
XLogP2.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (CID 75268944) is [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is CCNC(=O)NC1CCC(OC(=O)C=Cc2csc(C)n2)CC1.
What is the InChIKey of [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is SCMBJVZLAZJAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-17-16(21)19-12-4-7-14(8-5-12)22-15(20)9-6-13-10-23-11(2)18-13/h6,9-10,12,14H,3-5,7-8H2,1-2H3,(H2,17,19,21).
What are the key properties of [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
[4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 337.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 75268944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).