(E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine

C13H22N2S — CID 115629138

IUPAC(E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C13H22N2S/c1-5-6-7-8-14-9-11-10-15-12(16-11)13(2,3)4/h5-6,10,14H,7-9H2,1-4H3/b6-5+
InChIKeyXIOOHOQSIRXOHS-AATRIKPKSA-N
MW238.40 g/mol
LogP3.50
Rot. Bonds5

About (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine

(E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine (PubChem CID 115629138) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine
PubChem CID115629138
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name(E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C13H22N2S/c1-5-6-7-8-14-9-11-10-15-12(16-11)13(2,3)4/h5-6,10,14H,7-9H2,1-4H3/b6-5+
InChIKeyXIOOHOQSIRXOHS-AATRIKPKSA-N
XLogP3.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2-Ethyl-1,3-thiazol-5-yl)methyl](methyl)amine
CID 50987848
N,2-Dimethyl-5-thiazolemethanamine
CID 20312952
N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine
CID 130390600
[2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1,3-thiazol-5-yl]methanamine
CID 145277402
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 61686941
2-methyl-N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62402707
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226169
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79039908
2-methyl-N-[[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 79964082
3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 81107306
1-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 84770833
1-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine
CID 84776938

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine (CID 115629138) is (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine is C/C=C/CCNCc1cnc(C(C)(C)C)s1.
What is the InChIKey of (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine?
The InChIKey is XIOOHOQSIRXOHS-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22N2S/c1-5-6-7-8-14-9-11-10-15-12(16-11)13(2,3)4/h5-6,10,14H,7-9H2,1-4H3/b6-5+.
What are the key properties of (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine?
(E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine has a molecular weight of 238.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 115629138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).