(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid

C14H20N2O2S — CID 82431131

IUPAC(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCc1nc(N2CCCCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-2-11-12(7-8-13(17)18)19-14(15-11)16-9-5-3-4-6-10-16/h7-8H,2-6,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyDUJIADHVDFQLNI-BQYQJAHWSA-N
MW280.39 g/mol
LogP3.18
Rot. Bonds4

About (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82431131) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82431131
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCc1nc(N2CCCCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-2-11-12(7-8-13(17)18)19-14(15-11)16-9-5-3-4-6-10-16/h7-8H,2-6,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyDUJIADHVDFQLNI-BQYQJAHWSA-N
XLogP3.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82441920
2-(azocan-1-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
CID 62766450
(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387
(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433138
(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430778
(E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82438079
(E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82438064
(E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82439737
(E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide
CID 170876912
(E)-3-[2-[2-(diethylamino)ethyl]-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430688
2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide
CID 82431120
(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82432358

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82431131) is (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid is CCc1nc(N2CCCCCC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is DUJIADHVDFQLNI-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-11-12(7-8-13(17)18)19-14(15-11)16-9-5-3-4-6-10-16/h7-8H,2-6,9-10H2,1H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 280.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82431131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).