(E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

C20H22ClN5OS — CID 55973148

IUPAC(E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H22ClN5OS/c21-19-16(26-11-12-28-20(26)24-19)6-8-18(27)23-14-15-5-7-17(22-13-15)25-9-3-1-2-4-10-25/h5-8,11-13H,1-4,9-10,14H2,(H,23,27)/b8-6+
InChIKeyIHXJWFYKQLOYDV-SOFGYWHQSA-N
MW415.95 g/mol
LogP4.15
Rot. Bonds5

About (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

(E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (PubChem CID 55973148) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
PubChem CID55973148
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name(E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H22ClN5OS/c21-19-16(26-11-12-28-20(26)24-19)6-8-18(27)23-14-15-5-7-17(22-13-15)25-9-3-1-2-4-10-25/h5-8,11-13H,1-4,9-10,14H2,(H,23,27)/b8-6+
InChIKeyIHXJWFYKQLOYDV-SOFGYWHQSA-N
XLogP4.15
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (CID 55973148) is (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is O=C(/C=C/c1c(Cl)nc2sccn12)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The InChIKey is IHXJWFYKQLOYDV-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c21-19-16(26-11-12-28-20(26)24-19)6-8-18(27)23-14-15-5-7-17(22-13-15)25-9-3-1-2-4-10-25/h5-8,11-13H,1-4,9-10,14H2,(H,23,27)/b8-6+.
What are the key properties of (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
(E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide has a molecular weight of 415.95 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 55973148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).