ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine

C24H42N4S — CID 158173480

IUPACethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine
SMILESC/C=C(\C)N(C)Cc1cccnc1.C/C=C(\C)N(C)Cc1cncs1.CC.CC
InChIInChI=1S/C11H16N2.C9H14N2S.2C2H6/c1-4-10(2)13(3)9-11-6-5-7-12-8-11;1-4-8(2)11(3)6-9-5-10-7-12-9;2*1-2/h4-8H,9H2,1-3H3;4-5,7H,6H2,1-3H3;2*1-2H3/b10-4+;8-4+;;
InChIKeyFXSRKFVATRTZME-FPDRWCEQSA-N
MW418.70 g/mol
LogP6.99
Rot. Bonds6

About ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine

ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine (PubChem CID 158173480) has the molecular formula C24H42N4S and a molecular weight of 418.70 g/mol. Its IUPAC name is ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine.

Molecular Properties

Compound Nameethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine
PubChem CID158173480
Molecular FormulaC24H42N4S
Molecular Weight418.70 g/mol
Exact Mass418.31
IUPAC Nameethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine
SMILESC/C=C(\C)N(C)Cc1cccnc1.C/C=C(\C)N(C)Cc1cncs1.CC.CC
InChIInChI=1S/C11H16N2.C9H14N2S.2C2H6/c1-4-10(2)13(3)9-11-6-5-7-12-8-11;1-4-8(2)11(3)6-9-5-10-7-12-9;2*1-2/h4-8H,9H2,1-3H3;4-5,7H,6H2,1-3H3;2*1-2H3/b10-4+;8-4+;;
InChIKeyFXSRKFVATRTZME-FPDRWCEQSA-N
XLogP6.99
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.70
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine
CID 91227633
N-methyl-1-pyridin-3-yl-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 76540758
N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78836517
N-methyl-N-(pyridin-3-ylmethyl)thiophen-2-amine
CID 154729661
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
(Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 55167727
N-methyl-N-(pyridin-3-ylmethyl)-4-thiophen-2-ylbutanamide
CID 86932688
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
CID 174532487
CID 174532487
2-amino-2-ethyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 79809149
2-[methyl(pyridin-3-ylmethyl)amino]propanehydrazide
CID 63571441
2-iodo-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 47097163

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine?
The IUPAC name of ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine (CID 158173480) is ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine.
What is the SMILES notation for ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine?
The canonical SMILES for ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine is C/C=C(\C)N(C)Cc1cccnc1.C/C=C(\C)N(C)Cc1cncs1.CC.CC.
What is the InChIKey of ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine?
The InChIKey is FXSRKFVATRTZME-FPDRWCEQSA-N. The full InChI is InChI=1S/C11H16N2.C9H14N2S.2C2H6/c1-4-10(2)13(3)9-11-6-5-7-12-8-11;1-4-8(2)11(3)6-9-5-10-7-12-9;2*1-2/h4-8H,9H2,1-3H3;4-5,7H,6H2,1-3H3;2*1-2H3/b10-4+;8-4+;;.
What are the key properties of ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine?
ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine has a molecular weight of 418.70 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine;(E)-N-methyl-N-(1,3-thiazol-5-ylmethyl)but-2-en-2-amine is sourced from PubChem (CID 158173480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).