3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine

C18H27N3S2 — CID 134232636

IUPAC3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCN(Cc1cnc(C)s1)Cc1cnc(C)s1
InChIInChI=1S/C18H27N3S2/c1-5-7-16(6-2)8-9-21(12-17-10-19-14(3)22-17)13-18-11-20-15(4)23-18/h5,10-11,16H,1,6-9,12-13H2,2-4H3
InChIKeyXFSBDEKRZMQFLI-UHFFFAOYSA-N
MW349.57 g/mol
LogP5.21
Rot. Bonds10

About 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine

3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine (PubChem CID 134232636) has the molecular formula C18H27N3S2 and a molecular weight of 349.57 g/mol. Its IUPAC name is 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine.

Molecular Properties

Compound Name3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine
PubChem CID134232636
Molecular FormulaC18H27N3S2
Molecular Weight349.57 g/mol
Exact Mass349.16
IUPAC Name3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCN(Cc1cnc(C)s1)Cc1cnc(C)s1
InChIInChI=1S/C18H27N3S2/c1-5-7-16(6-2)8-9-21(12-17-10-19-14(3)22-17)13-18-11-20-15(4)23-18/h5,10-11,16H,1,6-9,12-13H2,2-4H3
InChIKeyXFSBDEKRZMQFLI-UHFFFAOYSA-N
XLogP5.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine?
The IUPAC name of 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine (CID 134232636) is 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine.
What is the SMILES notation for 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine?
The canonical SMILES for 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine is C=CCC(CC)CCN(Cc1cnc(C)s1)Cc1cnc(C)s1.
What is the InChIKey of 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine?
The InChIKey is XFSBDEKRZMQFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S2/c1-5-7-16(6-2)8-9-21(12-17-10-19-14(3)22-17)13-18-11-20-15(4)23-18/h5,10-11,16H,1,6-9,12-13H2,2-4H3.
What are the key properties of 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine?
3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine has a molecular weight of 349.57 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-en-1-amine is sourced from PubChem (CID 134232636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).