3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide

C15H21N3O2S — CID 71994797

IUPAC3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNC(=O)C=Cc1cnc(C(C)(C)C)s1
InChIInChI=1S/C15H21N3O2S/c1-5-12(19)16-8-9-17-13(20)7-6-11-10-18-14(21-11)15(2,3)4/h5-7,10H,1,8-9H2,2-4H3,(H,16,19)(H,17,20)
InChIKeyWRDAHDSJJDTRBH-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.87
Rot. Bonds6

About 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide

3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide (PubChem CID 71994797) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
PubChem CID71994797
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNC(=O)C=Cc1cnc(C(C)(C)C)s1
InChIInChI=1S/C15H21N3O2S/c1-5-12(19)16-8-9-17-13(20)7-6-11-10-18-14(21-11)15(2,3)4/h5-7,10H,1,8-9H2,2-4H3,(H,16,19)(H,17,20)
InChIKeyWRDAHDSJJDTRBH-UHFFFAOYSA-N
XLogP1.87
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide (CID 71994797) is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide is C=CC(=O)NCCNC(=O)C=Cc1cnc(C(C)(C)C)s1.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide?
The InChIKey is WRDAHDSJJDTRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-5-12(19)16-8-9-17-13(20)7-6-11-10-18-14(21-11)15(2,3)4/h5-7,10H,1,8-9H2,2-4H3,(H,16,19)(H,17,20).
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide?
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide has a molecular weight of 307.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 71994797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).