(E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide

C13H15N3OS — CID 142213573

IUPAC(E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide
SMILESC#C/C=C(\C=C/C)C(=O)Nc1nc(CNC)cs1
InChIInChI=1S/C13H15N3OS/c1-4-6-10(7-5-2)12(17)16-13-15-11(8-14-3)9-18-13/h1,5-7,9,14H,8H2,2-3H3,(H,15,16,17)/b7-5-,10-6+
InChIKeyOWROYVGSWOTVCI-ZPRNNRRZSA-N
MW261.35 g/mol
LogP1.94
Rot. Bonds5

About (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide

(E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide (PubChem CID 142213573) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide.

Molecular Properties

Compound Name(E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide
PubChem CID142213573
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name(E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide
SMILESC#C/C=C(\C=C/C)C(=O)Nc1nc(CNC)cs1
InChIInChI=1S/C13H15N3OS/c1-4-6-10(7-5-2)12(17)16-13-15-11(8-14-3)9-18-13/h1,5-7,9,14H,8H2,2-3H3,(H,15,16,17)/b7-5-,10-6+
InChIKeyOWROYVGSWOTVCI-ZPRNNRRZSA-N
XLogP1.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide?
The IUPAC name of (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide (CID 142213573) is (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide.
What is the SMILES notation for (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide?
The canonical SMILES for (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide is C#C/C=C(\C=C/C)C(=O)Nc1nc(CNC)cs1.
What is the InChIKey of (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide?
The InChIKey is OWROYVGSWOTVCI-ZPRNNRRZSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-4-6-10(7-5-2)12(17)16-13-15-11(8-14-3)9-18-13/h1,5-7,9,14H,8H2,2-3H3,(H,15,16,17)/b7-5-,10-6+.
What are the key properties of (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide?
(E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide has a molecular weight of 261.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-2-[(Z)-prop-1-enyl]pent-2-en-4-ynamide is sourced from PubChem (CID 142213573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).