1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

C14H18N2O3S — CID 43245289

IUPAC1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(/C=C/C(=O)NC2(C(=O)O)CCCCC2)cs1
InChIInChI=1S/C14H18N2O3S/c1-10-15-11(9-20-10)5-6-12(17)16-14(13(18)19)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)(H,18,19)/b6-5+
InChIKeyIZQCCCDHRNQYOV-AATRIKPKSA-N
MW294.38 g/mol
LogP2.37
Rot. Bonds4

About 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 43245289) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID43245289
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(/C=C/C(=O)NC2(C(=O)O)CCCCC2)cs1
InChIInChI=1S/C14H18N2O3S/c1-10-15-11(9-20-10)5-6-12(17)16-14(13(18)19)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)(H,18,19)/b6-5+
InChIKeyIZQCCCDHRNQYOV-AATRIKPKSA-N
XLogP2.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 43245289) is 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is Cc1nc(/C=C/C(=O)NC2(C(=O)O)CCCCC2)cs1.
What is the InChIKey of 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IZQCCCDHRNQYOV-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-15-11(9-20-10)5-6-12(17)16-14(13(18)19)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)(H,18,19)/b6-5+.
What are the key properties of 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43245289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).