3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide

C16H26N2O2S — CID 111470305

IUPAC3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
SMILESCC(O)CC(C)CNC(=O)C=Cc1cnc(C(C)(C)C)s1
InChIInChI=1S/C16H26N2O2S/c1-11(8-12(2)19)9-17-14(20)7-6-13-10-18-15(21-13)16(3,4)5/h6-7,10-12,19H,8-9H2,1-5H3,(H,17,20)
InChIKeyFEANECFJGHANJM-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.98
Rot. Bonds6

About 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide

3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide (PubChem CID 111470305) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
PubChem CID111470305
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
SMILESCC(O)CC(C)CNC(=O)C=Cc1cnc(C(C)(C)C)s1
InChIInChI=1S/C16H26N2O2S/c1-11(8-12(2)19)9-17-14(20)7-6-13-10-18-15(21-13)16(3,4)5/h6-7,10-12,19H,8-9H2,1-5H3,(H,17,20)
InChIKeyFEANECFJGHANJM-UHFFFAOYSA-N
XLogP2.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.98
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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Related Compounds

(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide
CID 75422805
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide
CID 91943027
(E)-3-(2-methyl-1,3-thiazol-5-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 112329293
N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 71986186
3-(2-Tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 71994747
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 71994797
N-[2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]ethyl]cyclopentanecarboxamide
CID 72118973
(E)-3-(2-Tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 75407938
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 75407942
(E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 75408098
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 75435090
N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide
CID 75533881

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide (CID 111470305) is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide is CC(O)CC(C)CNC(=O)C=Cc1cnc(C(C)(C)C)s1.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide?
The InChIKey is FEANECFJGHANJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-11(8-12(2)19)9-17-14(20)7-6-13-10-18-15(21-13)16(3,4)5/h6-7,10-12,19H,8-9H2,1-5H3,(H,17,20).
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide?
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide has a molecular weight of 310.46 g/mol, XLogP of 2.98, 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-(4-hydroxy-2-methylpentyl)prop-2-enamide is sourced from PubChem (CID 111470305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).