N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide

C20H19N3O2S2 — CID 75466942

IUPACN-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc(C)s3)c(C)s2)cc1
InChIInChI=1S/C20H19N3O2S2/c1-4-17(24)21-11-14-6-8-15(9-7-14)19(25)23-20-22-18(13(3)27-20)16-10-5-12(2)26-16/h4-10H,1,11H2,2-3H3,(H,21,24)(H,22,23,25)
InChIKeyCOWDEQBGCOFKMH-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.54
Rot. Bonds6

About N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 75466942) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID75466942
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC NameN-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc(C)s3)c(C)s2)cc1
InChIInChI=1S/C20H19N3O2S2/c1-4-17(24)21-11-14-6-8-15(9-7-14)19(25)23-20-22-18(13(3)27-20)16-10-5-12(2)26-16/h4-10H,1,11H2,2-3H3,(H,21,24)(H,22,23,25)
InChIKeyCOWDEQBGCOFKMH-UHFFFAOYSA-N
XLogP4.54
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-3-[[(R)-methylsulfinyl]methyl]benzamide
CID 97310908
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(tetrazol-1-yl)benzamide
CID 112818737
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-methylbenzamide
CID 37389788
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 30874619
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55596873
N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 75469782
4-tert-butyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1185902
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 86825465
N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide
CID 75466941
4-fluoro-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 2304857
4-(methylsulfonylmethyl)-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 42008359

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 75466942) is N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc(C)s3)c(C)s2)cc1.
What is the InChIKey of N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is COWDEQBGCOFKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-4-17(24)21-11-14-6-8-15(9-7-14)19(25)23-20-22-18(13(3)27-20)16-10-5-12(2)26-16/h4-10H,1,11H2,2-3H3,(H,21,24)(H,22,23,25).
What are the key properties of N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 397.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 75466942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).