2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

C20H20ClN3OS2 — CID 56541056

IUPAC2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)NC(c1ccccc1)c1nccs1)Cc1ccc(Cl)s1
InChIInChI=1S/C20H20ClN3OS2/c1-2-11-24(13-16-8-9-17(21)27-16)14-18(25)23-19(20-22-10-12-26-20)15-6-4-3-5-7-15/h2-10,12,19H,1,11,13-14H2,(H,23,25)
InChIKeyNRSKBGVGKCFCHC-UHFFFAOYSA-N
MW417.99 g/mol
LogP4.75
Rot. Bonds9

About 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 56541056) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
PubChem CID56541056
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)NC(c1ccccc1)c1nccs1)Cc1ccc(Cl)s1
InChIInChI=1S/C20H20ClN3OS2/c1-2-11-24(13-16-8-9-17(21)27-16)14-18(25)23-19(20-22-10-12-26-20)15-6-4-3-5-7-15/h2-10,12,19H,1,11,13-14H2,(H,23,25)
InChIKeyNRSKBGVGKCFCHC-UHFFFAOYSA-N
XLogP4.75
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 54.75
H-Bond Donors ≤ 51
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 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (CID 56541056) is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is C=CCN(CC(=O)NC(c1ccccc1)c1nccs1)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is NRSKBGVGKCFCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c1-2-11-24(13-16-8-9-17(21)27-16)14-18(25)23-19(20-22-10-12-26-20)15-6-4-3-5-7-15/h2-10,12,19H,1,11,13-14H2,(H,23,25).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 417.99 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 56541056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).